基础信息
化学式
Ba5(FeS2)9
MP-ID
mp-583509
元素数
3
位点数
128
密度
3.9187
g/cm³
体积
2,994.02
ų
晶胞参数 a
7.8720
Å
晶胞参数 b
7.8720
Å
晶胞参数 c
48.3159
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4/ncc
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 3.66 | 24.1579 | 1.8 | (0,0,2) |
| 15.92 | 5.5663 | 1.8 | (1,1,0) |
| 18.36 | 4.8316 | 1.7 | (0,0,10) |
| 18.52 | 4.7917 | 2.6 | (1,0,8) |
| 21.58 | 4.1178 | 73.8 | (1,0,10) |
| 22.59 | 3.9360 | 100.0 | (2,0,0) |
| 24.40 | 3.6488 | 4.6 | (1,1,10) |
| 29.27 | 3.0516 | 2.6 | (2,0,10) |
| 30.36 | 2.9439 | 38.3 | (2,1,9) |
| 31.44 | 2.8453 | 94.7 | (2,1,10) |
| 32.16 | 2.7832 | 61.9 | (2,2,0) |
| 36.08 | 2.4893 | 10.7 | (3,1,0) |
| 36.13 | 2.4860 | 3.1 | (3,1,1) |
| 37.19 | 2.4178 | 3.5 | (1,1,18) |
| 37.22 | 2.4158 | 4.4 | (0,0,20) |
| 37.29 | 2.4117 | 1.3 | (2,2,10) |
| 39.00 | 2.3095 | 4.4 | (1,0,20) |
| 39.06 | 2.3059 | 16.7 | (3,0,10) |
| 40.69 | 2.2176 | 28.4 | (2,0,18) |
| 40.71 | 2.2161 | 17.3 | (1,1,20) |
| 40.78 | 2.2129 | 2.3 | (3,1,10) |
| 43.98 | 2.0589 | 6.3 | (2,0,20) |
| 45.54 | 1.9919 | 5.1 | (2,1,20) |
| 45.60 | 1.9896 | 18.5 | (3,2,10) |
能量属性
形成能/原子
-1.21024
eV/atom
能量/原子
-6.21956
eV/atom
凸包距离
0.0723
eV/atom
未修正能量
-5.9366
eV/atom
体积/原子
23.39
ų
c/a 比
6.1377
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
12.5856
μB
磁有序
FiM
磁性位点数
36
磁化强度/体积
0.004200
μB/ų
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
S · 0.563
元素家族
N/A
溶质分数
0.438
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.426
家族
S-rich Multi-Component
基质元素
S · 0.563
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-583509
参考引用
The crystal structure and related material properties of Ba5(FeS2)9 were obtained from the Materials Project database (MP-ID: mp-583509, 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
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原始 CIF 数据
# generated using pymatgen
data_Ba5(FeS2)9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87195042
_cell_length_b 7.87195042
_cell_length_c 48.31585921
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5(FeS2)9
_chemical_formula_sum 'Ba20 Fe36 S72'
_cell_volume 2994.01800218
_cell_formula_units_Z 4
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 0.75000000 0.75000000 0.77365820 1.0
Ba Ba1 1 0.75000000 0.75000000 0.87349644 1.0
Ba Ba2 1 0.25000000 0.25000000 0.12650356 1.0
Ba Ba3 1 0.75000000 0.75000000 0.46767201 1.0
Ba Ba4 1 0.25000000 0.25000000 0.43125505 1.0
Ba Ba5 1 0.75000000 0.75000000 0.27365820 1.0
Ba Ba6 1 0.25000000 0.25000000 0.62650356 1.0
Ba Ba7 1 0.75000000 0.75000000 0.37349644 1.0
Ba Ba8 1 0.25000000 0.25000000 0.03232799 1.0
Ba Ba9 1 0.25000000 0.25000000 0.72634180 1.0
Ba Ba10 1 0.25000000 0.25000000 0.53232799 1.0
Ba Ba11 1 0.25000000 0.25000000 0.22634180 1.0
Ba Ba12 1 0.75000000 0.75000000 0.67206300 1.0
Ba Ba13 1 0.25000000 0.25000000 0.93125505 1.0
Ba Ba14 1 0.75000000 0.75000000 0.06874495 1.0
Ba Ba15 1 0.25000000 0.25000000 0.32793700 1.0
Ba Ba16 1 0.75000000 0.75000000 0.17206300 1.0
Ba Ba17 1 0.75000000 0.75000000 0.96767201 1.0
Ba Ba18 1 0.75000000 0.75000000 0.56874495 1.0
Ba Ba19 1 0.25000000 0.25000000 0.82793700 1.0
Fe Fe20 1 0.25000000 0.75000000 0.39132481 1.0
Fe Fe21 1 0.25000000 0.75000000 0.44530445 1.0
Fe Fe22 1 0.75000000 0.25000000 0.55469555 1.0
Fe Fe23 1 0.75000000 0.25000000 0.78011819 1.0
Fe Fe24 1 0.75000000 0.25000000 0.10867519 1.0
Fe Fe25 1 0.75000000 0.25000000 0.60867519 1.0
Fe Fe26 1 0.25000000 0.75000000 0.33632504 1.0
Fe Fe27 1 0.75000000 0.25000000 0.21988181 1.0
Fe Fe28 1 0.75000000 0.25000000 0.44530445 1.0
Fe Fe29 1 0.25000000 0.75000000 0.55469555 1.0
Fe Fe30 1 0.75000000 0.25000000 0.89132481 1.0
Fe Fe31 1 0.25000000 0.75000000 0.89132481 1.0
Fe Fe32 1 0.25000000 0.75000000 0.94530445 1.0
Fe Fe33 1 0.75000000 0.25000000 0.16367496 1.0
Fe Fe34 1 0.25000000 0.75000000 0.83632504 1.0
Fe Fe35 1 0.25000000 0.75000000 0.50000000 1.0
Fe Fe36 1 0.75000000 0.25000000 0.39132481 1.0
Fe Fe37 1 0.25000000 0.75000000 0.10867519 1.0
Fe Fe38 1 0.75000000 0.25000000 0.66367496 1.0
Fe Fe39 1 0.25000000 0.75000000 0.60867519 1.0
Fe Fe40 1 0.75000000 0.25000000 0.94530445 1.0
Fe Fe41 1 0.25000000 0.75000000 0.16367496 1.0
Fe Fe42 1 0.75000000 0.25000000 0.28011819 1.0
Fe Fe43 1 0.75000000 0.25000000 0.71988181 1.0
Fe Fe44 1 0.75000000 0.25000000 0.33632504 1.0
Fe Fe45 1 0.75000000 0.25000000 0.50000000 1.0
Fe Fe46 1 0.25000000 0.75000000 0.28011819 1.0
Fe Fe47 1 0.25000000 0.75000000 0.00000000 1.0
Fe Fe48 1 0.75000000 0.25000000 0.05469555 1.0
Fe Fe49 1 0.25000000 0.75000000 0.66367496 1.0
Fe Fe50 1 0.25000000 0.75000000 0.05469555 1.0
Fe Fe51 1 0.25000000 0.75000000 0.78011819 1.0
Fe Fe52 1 0.25000000 0.75000000 0.71988181 1.0
Fe Fe53 1 0.25000000 0.75000000 0.21988181 1.0
Fe Fe54 1 0.75000000 0.25000000 0.00000000 1.0
Fe Fe55 1 0.75000000 0.25000000 0.83632504 1.0
S S56 1 0.43748664 0.86559396 0.91789765 1.0
S S57 1 0.59674256 0.40325744 0.25000000 1.0
S S58 1 0.60755047 0.07953384 0.30808635 1.0
S S59 1 0.86559396 0.06251336 0.91789765 1.0
S S60 1 0.57953384 0.10755047 0.19191365 1.0
S S61 1 0.56251336 0.13440604 0.08210235 1.0
S S62 1 0.62272176 0.07255502 0.63556131 1.0
S S63 1 0.56331139 0.37715767 0.47275094 1.0
S S64 1 0.87715767 0.43668861 0.52724906 1.0
S S65 1 0.12272176 0.57255502 0.36443869 1.0
S S66 1 0.43668861 0.87715767 0.02724906 1.0
S S67 1 0.37727824 0.57255502 0.86443869 1.0
S S68 1 0.87727824 0.07255502 0.13556131 1.0
S S69 1 0.62272176 0.42744498 0.13556131 1.0
S S70 1 0.09674256 0.59674256 0.25000000 1.0
S S71 1 0.92046616 0.10755047 0.69191365 1.0
S S72 1 0.37727824 0.92744498 0.36443869 1.0
S S73 1 0.39244953 0.57953384 0.19191365 1.0
S S74 1 0.57255502 0.12272176 0.86443869 1.0
S S75 1 0.63440604 0.06251336 0.41789765 1.0
S S76 1 0.12284233 0.56331139 0.47275094 1.0
S S77 1 0.06331139 0.87715767 0.52724906 1.0
S S78 1 0.60755047 0.42046616 0.80808635 1.0
S S79 1 0.39244953 0.92046616 0.69191365 1.0
S S80 1 0.63440604 0.43748664 0.91789765 1.0
S S81 1 0.13440604 0.93748664 0.08210235 1.0
S S82 1 0.07953384 0.60755047 0.80808635 1.0
S S83 1 0.56251336 0.36559396 0.58210235 1.0
S S84 1 0.06251336 0.86559396 0.41789765 1.0
S S85 1 0.59674256 0.09674256 0.75000000 1.0
S S86 1 0.36559396 0.93748664 0.58210235 1.0
S S87 1 0.12272176 0.92744498 0.86443869 1.0
S S88 1 0.07953384 0.89244953 0.30808635 1.0
S S89 1 0.42046616 0.60755047 0.30808635 1.0
S S90 1 0.09674256 0.90325744 0.75000000 1.0
S S91 1 0.92046616 0.39244953 0.19191365 1.0
S S92 1 0.92744498 0.37727824 0.86443869 1.0
S S93 1 0.07255502 0.87727824 0.63556131 1.0
S S94 1 0.93748664 0.13440604 0.58210235 1.0
S S95 1 0.57255502 0.37727824 0.36443869 1.0
S S96 1 0.56331139 0.12284233 0.97275094 1.0
S S97 1 0.13440604 0.56251336 0.58210235 1.0
S S98 1 0.57953384 0.39244953 0.69191365 1.0
S S99 1 0.87715767 0.06331139 0.02724906 1.0
S S100 1 0.93748664 0.36559396 0.08210235 1.0
S S101 1 0.42744498 0.62272176 0.63556131 1.0
S S102 1 0.40325744 0.90325744 0.25000000 1.0
S S103 1 0.89244953 0.07953384 0.80808635 1.0
S S104 1 0.42744498 0.87727824 0.13556131 1.0
S S105 1 0.12284233 0.93668861 0.97275094 1.0
S S106 1 0.86559396 0.43748664 0.41789765 1.0
S S107 1 0.37715767 0.93668861 0.47275094 1.0
S S108 1 0.89244953 0.42046616 0.30808635 1.0
S S109 1 0.37715767 0.56331139 0.97275094 1.0
S S110 1 0.90325744 0.09674256 0.25000000 1.0
S S111 1 0.92744498 0.12272176 0.36443869 1.0
S S112 1 0.06251336 0.63440604 0.91789765 1.0
S S113 1 0.43668861 0.62284233 0.52724906 1.0
S S114 1 0.93668861 0.12284233 0.47275094 1.0
S S115 1 0.62284233 0.06331139 0.52724906 1.0
S S116 1 0.62284233 0.43668861 0.02724906 1.0
S S117 1 0.36559396 0.56251336 0.08210235 1.0
S S118 1 0.42046616 0.89244953 0.80808635 1.0
S S119 1 0.93668861 0.37715767 0.97275094 1.0
S S120 1 0.07255502 0.62272176 0.13556131 1.0
S S121 1 0.90325744 0.40325744 0.75000000 1.0
S S122 1 0.40325744 0.59674256 0.75000000 1.0
S S123 1 0.06331139 0.62284233 0.02724906 1.0
S S124 1 0.43748664 0.63440604 0.41789765 1.0
S S125 1 0.87727824 0.42744498 0.63556131 1.0
S S126 1 0.10755047 0.92046616 0.19191365 1.0
S S127 1 0.10755047 0.57953384 0.69191365 1.0
