Ba10Si69

传统材料 TRA

MP-ID: mp-1229228 · 空间群: Pmmm (#47)

Materials Project API

基础信息

化学式

Ba10Si69

MP-ID

mp-1229228

元素数

位点数

158

密度

3.2923

g/cm³

体积

3,340.16

Å³

晶胞参数 a

10.3401

晶胞参数 b

10.3621

晶胞参数 c

31.1741

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

Pmmm

点群

mmm

晶体系统

Orthorhombic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-0.03056

eV/atom

能量/原子

-5.01203

eV/atom

凸包距离

0.0883

eV/atom

未修正能量

-5.0740

eV/atom

体积/原子

21.14

Å³

c/a 比

3.0149

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.4935

μB

磁有序

磁性位点数

磁化强度/体积

0.000150

μB/Å³

弹性属性

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

Si · 0.873

元素家族

N/A

溶质分数

0.127

间隙分数

0.873

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.559

家族

Binary Alloy

基质元素

Si · 0.873

关联任务

关联的计算任务 ID（1 个）

aaacryka

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1229228

参考引用

The crystal structure and related material properties of Ba10Si69 were obtained from the Materials Project database (MP-ID: mp-1229228, database version v2026.04.13).

文献引用

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Ba10Si69
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.34011045
_cell_length_b   10.36212107
_cell_length_c   31.17410789
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba10Si69
_chemical_formula_sum   'Ba20 Si138'
_cell_volume   3340.16463997
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.50000000  0.50000000  0.16649968  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.50012939  1.0
  Ba  Ba2  1  0.50000000  0.00000000  0.24862995  1.0
  Ba  Ba3  1  0.50000000  0.00000000  0.58317267  1.0
  Ba  Ba4  1  0.50000000  0.00000000  0.91670892  1.0
  Ba  Ba5  1  0.00000000  0.25294880  0.16658956  1.0
  Ba  Ba6  1  0.00000000  0.25297872  0.50004267  1.0
  Ba  Ba7  1  0.00000000  0.25034167  0.83336919  1.0
  Ba  Ba8  1  0.74983733  0.50000000  0.99914622  1.0
  Ba  Ba9  1  0.74851696  0.50000000  0.33330201  1.0
  Ba  Ba10  1  0.74982237  0.50000000  0.66754740  1.0
  Ba  Ba11  1  0.50000000  0.00000000  0.08349890  1.0
  Ba  Ba12  1  0.50000000  0.00000000  0.41796484  1.0
  Ba  Ba13  1  0.50000000  0.00000000  0.74999707  1.0
  Ba  Ba14  1  0.00000000  0.74705120  0.16658956  1.0
  Ba  Ba15  1  0.00000000  0.74702128  0.50004267  1.0
  Ba  Ba16  1  0.00000000  0.74965833  0.83336919  1.0
  Ba  Ba17  1  0.25016267  0.50000000  0.99914622  1.0
  Ba  Ba18  1  0.25148304  0.50000000  0.33330201  1.0
  Ba  Ba19  1  0.25017763  0.50000000  0.66754740  1.0
  Si  Si20  1  0.00000000  0.50000000  0.25182351  1.0
  Si  Si21  1  0.00000000  0.50000000  0.58480883  1.0
  Si  Si22  1  0.00000000  0.50000000  0.91673820  1.0
  Si  Si23  1  0.50000000  0.24843616  0.99948045  1.0
  Si  Si24  1  0.50000000  0.24670228  0.33333248  1.0
  Si  Si25  1  0.50000000  0.24842728  0.66718732  1.0
  Si  Si26  1  0.75270619  0.00000000  0.16686186  1.0
  Si  Si27  1  0.75269347  0.00000000  0.49981047  1.0
  Si  Si28  1  0.75032923  0.00000000  0.83334730  1.0
  Si  Si29  1  0.00000000  0.50000000  0.08187447  1.0
  Si  Si30  1  0.00000000  0.50000000  0.41482295  1.0
  Si  Si31  1  0.00000000  0.50000000  0.74993177  1.0
  Si  Si32  1  0.50000000  0.75156384  0.99948045  1.0
  Si  Si33  1  0.50000000  0.75329772  0.33333248  1.0
  Si  Si34  1  0.50000000  0.75157272  0.66718732  1.0
  Si  Si35  1  0.24729381  0.00000000  0.16686186  1.0
  Si  Si36  1  0.24730653  0.00000000  0.49981047  1.0
  Si  Si37  1  0.24967077  0.00000000  0.83334730  1.0
  Si  Si38  1  0.62318955  0.19341607  0.16657248  1.0
  Si  Si39  1  0.62316669  0.19344695  0.50008237  1.0
  Si  Si40  1  0.62100404  0.19655865  0.83333997  1.0
  Si  Si41  1  0.80652671  0.50000000  0.20771798  1.0
  Si  Si42  1  0.80670113  0.50000000  0.54079658  1.0
  Si  Si43  1  0.80434067  0.50000000  0.87395596  1.0
  Si  Si44  1  0.50000000  0.37972638  0.26902977  1.0
  Si  Si45  1  0.50000000  0.37767810  0.60266771  1.0
  Si  Si46  1  0.50000000  0.37679190  0.93481769  1.0
  Si  Si47  1  0.37681045  0.80658393  0.16657248  1.0
  Si  Si48  1  0.37683331  0.80655305  0.50008237  1.0
  Si  Si49  1  0.37899596  0.80344135  0.83333997  1.0
  Si  Si50  1  0.19330512  0.50000000  0.12587188  1.0
  Si  Si51  1  0.19348135  0.50000000  0.45894498  1.0
  Si  Si52  1  0.19564115  0.50000000  0.79271905  1.0
  Si  Si53  1  0.50000000  0.62232337  0.06400746  1.0
  Si  Si54  1  0.50000000  0.62026271  0.39762049  1.0
  Si  Si55  1  0.50000000  0.62318621  0.73185869  1.0
  Si  Si56  1  0.62318955  0.80658393  0.16657248  1.0
  Si  Si57  1  0.62316669  0.80655305  0.50008237  1.0
  Si  Si58  1  0.62100404  0.80344135  0.83333997  1.0
  Si  Si59  1  0.80669488  0.50000000  0.12587188  1.0
  Si  Si60  1  0.80651865  0.50000000  0.45894498  1.0
  Si  Si61  1  0.80435885  0.50000000  0.79271905  1.0
  Si  Si62  1  0.37681045  0.19341607  0.16657248  1.0
  Si  Si63  1  0.37683331  0.19344695  0.50008237  1.0
  Si  Si64  1  0.37899596  0.19655865  0.83333997  1.0
  Si  Si65  1  0.19347329  0.50000000  0.20771798  1.0
  Si  Si66  1  0.19329887  0.50000000  0.54079658  1.0
  Si  Si67  1  0.19565933  0.50000000  0.87395596  1.0
  Si  Si68  1  0.50000000  0.62027362  0.26902977  1.0
  Si  Si69  1  0.50000000  0.62232190  0.60266771  1.0
  Si  Si70  1  0.50000000  0.62320810  0.93481769  1.0
  Si  Si71  1  0.50000000  0.37767663  0.06400746  1.0
  Si  Si72  1  0.50000000  0.37973729  0.39762049  1.0
  Si  Si73  1  0.50000000  0.37681379  0.73185869  1.0
  Si  Si74  1  0.12075006  0.00000000  0.23206635  1.0
  Si  Si75  1  0.12000436  0.00000000  0.56550966  1.0
  Si  Si76  1  0.12328446  0.00000000  0.89862908  1.0
  Si  Si77  1  0.30316943  0.11935762  -0.00000834  1.0
  Si  Si78  1  0.30427848  0.11866121  0.33332462  1.0
  Si  Si79  1  0.30318822  0.11939265  0.66668577  1.0
  Si  Si80  1  0.00000000  0.30570599  0.29314171  1.0
  Si  Si81  1  0.00000000  0.30509732  0.62637390  1.0
  Si  Si82  1  0.00000000  0.30413833  0.95953446  1.0
  Si  Si83  1  0.87999705  0.00000000  0.10115428  1.0
  Si  Si84  1  0.87927749  0.00000000  0.43458601  1.0
  Si  Si85  1  0.87675146  0.00000000  0.76804842  1.0
  Si  Si86  1  0.69683057  0.88064238  -0.00000834  1.0
  Si  Si87  1  0.69572152  0.88133879  0.33332462  1.0
  Si  Si88  1  0.69681178  0.88060735  0.66668577  1.0
  Si  Si89  1  0.00000000  0.69492810  0.04029267  1.0
  Si  Si90  1  0.00000000  0.69428730  0.37351095  1.0
  Si  Si91  1  0.00000000  0.69584454  0.70714429  1.0
  Si  Si92  1  0.12000295  0.00000000  0.10115428  1.0
  Si  Si93  1  0.12072251  0.00000000  0.43458601  1.0
  Si  Si94  1  0.12324854  0.00000000  0.76804842  1.0
  Si  Si95  1  0.30316943  0.88064238  -0.00000834  1.0
  Si  Si96  1  0.30427848  0.88133879  0.33332462  1.0
  Si  Si97  1  0.30318822  0.88060735  0.66668577  1.0
  Si  Si98  1  0.87924994  0.00000000  0.23206635  1.0
  Si  Si99  1  0.87999564  0.00000000  0.56550966  1.0
  Si  Si100  1  0.87671554  0.00000000  0.89862908  1.0
  Si  Si101  1  0.69683057  0.11935762  -0.00000834  1.0
  Si  Si102  1  0.69572152  0.11866121  0.33332462  1.0
  Si  Si103  1  0.69681178  0.11939265  0.66668577  1.0
  Si  Si104  1  0.00000000  0.30507190  0.04029267  1.0
  Si  Si105  1  0.00000000  0.30571270  0.37351095  1.0
  Si  Si106  1  0.00000000  0.30415546  0.70714429  1.0
  Si  Si107  1  0.00000000  0.69429401  0.29314171  1.0
  Si  Si108  1  0.00000000  0.69490268  0.62637390  1.0
  Si  Si109  1  0.00000000  0.69586167  0.95953446  1.0
  Si  Si110  1  0.68799923  0.31359875  0.22896759  1.0
  Si  Si111  1  0.68753778  0.31342542  0.56204077  1.0
  Si  Si112  1  0.68423784  0.31578888  0.89483970  1.0
  Si  Si113  1  0.31246042  0.68659423  0.10462484  1.0
  Si  Si114  1  0.31200524  0.68641622  0.43769568  1.0
  Si  Si115  1  0.31577117  0.68419465  0.77183645  1.0
  Si  Si116  1  0.68753958  0.68659423  0.10462484  1.0
  Si  Si117  1  0.68799476  0.68641622  0.43769568  1.0
  Si  Si118  1  0.68422883  0.68419465  0.77183645  1.0
  Si  Si119  1  0.31200077  0.31359875  0.22896759  1.0
  Si  Si120  1  0.31246222  0.31342542  0.56204077  1.0
  Si  Si121  1  0.31576216  0.31578888  0.89483970  1.0
  Si  Si122  1  0.31200077  0.68640125  0.22896759  1.0
  Si  Si123  1  0.31246222  0.68657458  0.56204077  1.0
  Si  Si124  1  0.31576216  0.68421112  0.89483970  1.0
  Si  Si125  1  0.68753958  0.31340577  0.10462484  1.0
  Si  Si126  1  0.68799476  0.31358378  0.43769568  1.0
  Si  Si127  1  0.68422883  0.31580535  0.77183645  1.0
  Si  Si128  1  0.31246042  0.31340577  0.10462484  1.0
  Si  Si129  1  0.31200524  0.31358378  0.43769568  1.0
  Si  Si130  1  0.31577117  0.31580535  0.77183645  1.0
  Si  Si131  1  0.68799923  0.68640125  0.22896759  1.0
  Si  Si132  1  0.68753778  0.68657458  0.56204077  1.0
  Si  Si133  1  0.68423784  0.68421112  0.89483970  1.0
  Si  Si134  1  0.18176088  0.18207119  0.27250466  1.0
  Si  Si135  1  0.18197732  0.18207842  0.60573315  1.0
  Si  Si136  1  0.18425161  0.18405009  0.93843587  1.0
  Si  Si137  1  0.81801362  0.81793802  0.06094040  1.0
  Si  Si138  1  0.81823100  0.81792248  0.39415298  1.0
  Si  Si139  1  0.81575529  0.81592616  0.72823903  1.0
  Si  Si140  1  0.18198638  0.81793802  0.06094040  1.0
  Si  Si141  1  0.18176900  0.81792248  0.39415298  1.0
  Si  Si142  1  0.18424471  0.81592616  0.72823903  1.0
  Si  Si143  1  0.81823912  0.18207119  0.27250466  1.0
  Si  Si144  1  0.81802268  0.18207842  0.60573315  1.0
  Si  Si145  1  0.81574839  0.18405009  0.93843587  1.0
  Si  Si146  1  0.81801362  0.18206198  0.06094040  1.0
  Si  Si147  1  0.81823100  0.18207752  0.39415298  1.0
  Si  Si148  1  0.81575529  0.18407384  0.72823903  1.0
  Si  Si149  1  0.18176088  0.81792881  0.27250466  1.0
  Si  Si150  1  0.18197732  0.81792158  0.60573315  1.0
  Si  Si151  1  0.18425161  0.81594991  0.93843587  1.0
  Si  Si152  1  0.81823912  0.81792881  0.27250466  1.0
  Si  Si153  1  0.81802268  0.81792158  0.60573315  1.0
  Si  Si154  1  0.81574839  0.81594991  0.93843587  1.0
  Si  Si155  1  0.18198638  0.18206198  0.06094040  1.0
  Si  Si156  1  0.18176900  0.18207752  0.39415298  1.0
  Si  Si157  1  0.18424471  0.18407384  0.72823903  1.0

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