Al17(Re2Si)2

HEA

MP-ID: mp-16569 · 空间群: Pm-3 (#200)

Materials Project API

基础信息

化学式

Al17(Re2Si)2

MP-ID

mp-16569

元素数

位点数

138

密度

5.8097

g/cm³

体积

2,160.28

Å³

晶胞参数 a

12.9272

晶胞参数 b

12.9272

晶胞参数 c

12.9272

α 角

90.00

β 角

90.00

γ 角

90.00

晶体系统

Cubic

Bravais 格子

点群

m-3

堆积分数

0.5236

能量属性

形成能/原子

-0.22083

eV/atom

能量/原子

-5.62596

eV/atom

凸包距离

0.0356

eV/atom

未修正能量

-5.6321

eV/atom

体积/原子

15.65

Å³

c/a 比

1.0000

电子属性

金属性

金属

带隙 (eV)

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩 (μB)

0.0311

磁有序

磁性位点数

磁化强度/体积 (μB/Å³)

1.00e-5

弹性数据不可用

引用与参考

Materials Project 官方页面

https://next-gen.materialsproject.org/materials/mp-16569

关联任务 ID (10 个)

mp-932035 mp-940291 mp-1266024 mp-16569 mp-940923 mp-1144232 mp-1251176 mp-1262452 mp-1335195 mp-1255154

CIF 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_Al17(Re2Si)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.92717400
_cell_length_b   12.92717400
_cell_length_c   12.92717400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al17(Re2Si)2
_chemical_formula_sum   'Al102 Re24 Si12'
_cell_volume   2160.28367318
_cell_formula_units_Z   6
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
  Al  Al0  1  0.16559500  0.10057500  0.00000000  1
  Al  Al1  1  0.00000000  0.16559500  0.10057500  1
  Al  Al2  1  0.10057500  0.00000000  0.16559500  1
  Al  Al3  1  0.89942500  0.00000000  0.16559500  1
  Al  Al4  1  0.00000000  0.83440500  0.89942500  1
  Al  Al5  1  0.89942500  0.00000000  0.83440500  1
  Al  Al6  1  0.00000000  0.83440500  0.10057500  1
  Al  Al7  1  0.00000000  0.16559500  0.89942500  1
  Al  Al8  1  0.10057500  0.00000000  0.83440500  1
  Al  Al9  1  0.16559500  0.89942500  0.00000000  1
  Al  Al10  1  0.83440500  0.10057500  0.00000000  1
  Al  Al11  1  0.83440500  0.89942500  0.00000000  1
  Al  Al12  1  0.33214900  0.39925800  0.50000000  1
  Al  Al13  1  0.50000000  0.33214900  0.39925800  1
  Al  Al14  1  0.39925800  0.50000000  0.33214900  1
  Al  Al15  1  0.60074200  0.50000000  0.33214900  1
  Al  Al16  1  0.50000000  0.66785100  0.60074200  1
  Al  Al17  1  0.60074200  0.50000000  0.66785100  1
  Al  Al18  1  0.50000000  0.66785100  0.39925800  1
  Al  Al19  1  0.50000000  0.33214900  0.60074200  1
  Al  Al20  1  0.39925800  0.50000000  0.66785100  1
  Al  Al21  1  0.33214900  0.60074200  0.50000000  1
  Al  Al22  1  0.66785100  0.39925800  0.50000000  1
  Al  Al23  1  0.66785100  0.60074200  0.50000000  1
  Al  Al24  1  0.36423400  0.00000000  0.00000000  1
  Al  Al25  1  0.00000000  0.36423400  0.00000000  1
  Al  Al26  1  0.00000000  0.00000000  0.36423400  1
  Al  Al27  1  0.00000000  0.63576600  0.00000000  1
  Al  Al28  1  0.00000000  0.00000000  0.63576600  1
  Al  Al29  1  0.63576600  0.00000000  0.00000000  1
  Al  Al30  1  0.11122800  0.50000000  0.50000000  1
  Al  Al31  1  0.50000000  0.11122800  0.50000000  1
  Al  Al32  1  0.50000000  0.50000000  0.11122800  1
  Al  Al33  1  0.50000000  0.88877200  0.50000000  1
  Al  Al34  1  0.50000000  0.50000000  0.88877200  1
  Al  Al35  1  0.88877200  0.50000000  0.50000000  1
  Al  Al36  1  0.12027200  0.18692100  0.30399300  1
  Al  Al37  1  0.30399300  0.12027200  0.18692100  1
  Al  Al38  1  0.18692100  0.30399300  0.12027200  1
  Al  Al39  1  0.81307900  0.69600700  0.12027200  1
  Al  Al40  1  0.30399300  0.87972800  0.81307900  1
  Al  Al41  1  0.81307900  0.30399300  0.87972800  1
  Al  Al42  1  0.69600700  0.87972800  0.18692100  1
  Al  Al43  1  0.69600700  0.12027200  0.81307900  1
  Al  Al44  1  0.18692100  0.69600700  0.87972800  1
  Al  Al45  1  0.12027200  0.81307900  0.69600700  1
  Al  Al46  1  0.87972800  0.18692100  0.69600700  1
  Al  Al47  1  0.87972800  0.81307900  0.30399300  1
  Al  Al48  1  0.87972800  0.81307900  0.69600700  1
  Al  Al49  1  0.69600700  0.87972800  0.81307900  1
  Al  Al50  1  0.81307900  0.69600700  0.87972800  1
  Al  Al51  1  0.18692100  0.30399300  0.87972800  1
  Al  Al52  1  0.69600700  0.12027200  0.18692100  1
  Al  Al53  1  0.18692100  0.69600700  0.12027200  1
  Al  Al54  1  0.30399300  0.12027200  0.81307900  1
  Al  Al55  1  0.30399300  0.87972800  0.18692100  1
  Al  Al56  1  0.81307900  0.30399300  0.12027200  1
  Al  Al57  1  0.87972800  0.18692100  0.30399300  1
  Al  Al58  1  0.12027200  0.81307900  0.30399300  1
  Al  Al59  1  0.12027200  0.18692100  0.69600700  1
  Al  Al60  1  0.39152300  0.31487400  0.19317600  1
  Al  Al61  1  0.19317600  0.39152300  0.31487400  1
  Al  Al62  1  0.31487400  0.19317600  0.39152300  1
  Al  Al63  1  0.68512600  0.80682400  0.39152300  1
  Al  Al64  1  0.19317600  0.60847700  0.68512600  1
  Al  Al65  1  0.68512600  0.19317600  0.60847700  1
  Al  Al66  1  0.80682400  0.60847700  0.31487400  1
  Al  Al67  1  0.80682400  0.39152300  0.68512600  1
  Al  Al68  1  0.31487400  0.80682400  0.60847700  1
  Al  Al69  1  0.39152300  0.68512600  0.80682400  1
  Al  Al70  1  0.60847700  0.31487400  0.80682400  1
  Al  Al71  1  0.60847700  0.68512600  0.19317600  1
  Al  Al72  1  0.60847700  0.68512600  0.80682400  1
  Al  Al73  1  0.80682400  0.60847700  0.68512600  1
  Al  Al74  1  0.68512600  0.80682400  0.60847700  1
  Al  Al75  1  0.31487400  0.19317600  0.60847700  1
  Al  Al76  1  0.80682400  0.39152300  0.31487400  1
  Al  Al77  1  0.31487400  0.80682400  0.39152300  1
  Al  Al78  1  0.19317600  0.39152300  0.68512600  1
  Al  Al79  1  0.19317600  0.60847700  0.31487400  1
  Al  Al80  1  0.68512600  0.19317600  0.39152300  1
  Al  Al81  1  0.60847700  0.31487400  0.19317600  1
  Al  Al82  1  0.39152300  0.68512600  0.19317600  1
  Al  Al83  1  0.39152300  0.31487400  0.80682400  1
  Al  Al84  1  0.87106000  0.89626700  0.50000000  1
  Al  Al85  1  0.87106000  0.10373300  0.50000000  1
  Al  Al86  1  0.12894000  0.89626700  0.50000000  1
  Al  Al87  1  0.10373300  0.50000000  0.87106000  1
  Al  Al88  1  0.50000000  0.12894000  0.89626700  1
  Al  Al89  1  0.50000000  0.87106000  0.10373300  1
  Al  Al90  1  0.89626700  0.50000000  0.87106000  1
  Al  Al91  1  0.50000000  0.87106000  0.89626700  1
  Al  Al92  1  0.89626700  0.50000000  0.12894000  1
  Al  Al93  1  0.10373300  0.50000000  0.12894000  1
  Al  Al94  1  0.50000000  0.12894000  0.10373300  1
  Al  Al95  1  0.12894000  0.10373300  0.50000000  1
  Al  Al96  1  0.68664700  0.00000000  0.50000000  1
  Al  Al97  1  0.00000000  0.50000000  0.68664700  1
  Al  Al98  1  0.50000000  0.68664700  0.00000000  1
  Al  Al99  1  0.00000000  0.50000000  0.31335300  1
  Al  Al100  1  0.50000000  0.31335300  0.00000000  1
  Al  Al101  1  0.31335300  0.00000000  0.50000000  1
  Re  Re102  1  0.16555200  0.29890900  0.50000000  1
  Re  Re103  1  0.50000000  0.16555200  0.29890900  1
  Re  Re104  1  0.29890900  0.50000000  0.16555200  1
  Re  Re105  1  0.70109100  0.50000000  0.16555200  1
  Re  Re106  1  0.50000000  0.83444800  0.70109100  1
  Re  Re107  1  0.70109100  0.50000000  0.83444800  1
  Re  Re108  1  0.50000000  0.83444800  0.29890900  1
  Re  Re109  1  0.83444800  0.70109100  0.50000000  1
  Re  Re110  1  0.83444800  0.29890900  0.50000000  1
  Re  Re111  1  0.16555200  0.70109100  0.50000000  1
  Re  Re112  1  0.29890900  0.50000000  0.83444800  1
  Re  Re113  1  0.50000000  0.16555200  0.70109100  1
  Re  Re114  1  0.67257400  0.79113400  0.00000000  1
  Re  Re115  1  0.67257400  0.20886600  0.00000000  1
  Re  Re116  1  0.32742600  0.79113400  0.00000000  1
  Re  Re117  1  0.20886600  0.00000000  0.67257400  1
  Re  Re118  1  0.00000000  0.32742600  0.79113400  1
  Re  Re119  1  0.00000000  0.67257400  0.20886600  1
  Re  Re120  1  0.79113400  0.00000000  0.67257400  1
  Re  Re121  1  0.00000000  0.67257400  0.79113400  1
  Re  Re122  1  0.79113400  0.00000000  0.32742600  1
  Re  Re123  1  0.20886600  0.00000000  0.32742600  1
  Re  Re124  1  0.00000000  0.32742600  0.20886600  1
  Re  Re125  1  0.32742600  0.20886600  0.00000000  1
  Si  Si126  1  0.00000000  0.67922300  0.40333100  1
  Si  Si127  1  0.67922300  0.59666900  0.00000000  1
  Si  Si128  1  0.67922300  0.40333100  0.00000000  1
  Si  Si129  1  0.32077700  0.59666900  0.00000000  1
  Si  Si130  1  0.40333100  0.00000000  0.67922300  1
  Si  Si131  1  0.00000000  0.32077700  0.59666900  1
  Si  Si132  1  0.59666900  0.00000000  0.67922300  1
  Si  Si133  1  0.00000000  0.67922300  0.59666900  1
  Si  Si134  1  0.59666900  0.00000000  0.32077700  1
  Si  Si135  1  0.40333100  0.00000000  0.32077700  1
  Si  Si136  1  0.00000000  0.32077700  0.40333100  1
  Si  Si137  1  0.32077700  0.40333100  0.00000000  1