Sm4GaBiS9
Alexandria ALEXAlex-ID: agm022136017 · 空间群: Cc (#9)
基础信息
化学式
Sm4GaBiS9
Alex-ID
agm022136017
元素数
4
位点数
60
空间群
Cc (#9)
晶系
monoclinic
体积
1,407.53
ų
晶胞参数 a
10.1176
Å
晶胞参数 b
10.1176
Å
晶胞参数 c
13.7544
Å
α 角
89.94
°
β 角
90.06
°
γ 角
91.44
°
组成
元素组成（原子分数）
组成信息
化学式
Sm4GaBiS9
Sm
16.00 · 26.7%
Ga
4.00 · 6.7%
Bi
4.00 · 6.7%
S
36.00 · 60.0%
能量与稳定性
凸包上方能量
0.0138
eV/atom
形成能
-1.9472
eV/atom
校正后总能量
-368.6382
eV
原始总能量
-344.7536
eV
电子结构
间接带隙
2.2089
eV
直接带隙
2.2338
eV
费米能级态密度
0.0000
总磁矩
0.0004
μB
其他信息
原型 ID
ABC4D9_0_spg41
分解产物
Sm3GaS6 Bi2S3 Sm2S3
计算时间
2025-02-26 07:05:41
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022136017).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm022136017
data_agm022136017
_cell_length_a 10.11762
_cell_length_b 10.11762
_cell_length_c 13.75435
_cell_angle_alpha 89.94324
_cell_angle_beta 90.05676
_cell_angle_gamma 91.44359
_cell_volume 1407.53309
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm1 Sm 0.86939 0.40847 0.18843 1.00000
Sm2 Sm 0.09193 0.62950 0.81133 1.00000
Sm3 Sm 0.37050 0.90807 0.31133 1.00000
Sm4 Sm 0.59153 0.13061 0.68843 1.00000
Sm5 Sm 0.66647 0.18184 0.40112 1.00000
Sm6 Sm 0.31826 0.83405 0.59899 1.00000
Sm7 Sm 0.16595 0.68174 0.09899 1.00000
Sm8 Sm 0.81816 0.33353 0.90112 1.00000
Sm9 Sm 0.36836 0.44761 0.31183 1.00000
Sm10 Sm 0.05151 0.13024 0.69043 1.00000
Sm11 Sm 0.86976 0.94849 0.19043 1.00000
Sm12 Sm 0.55239 0.63164 0.81183 1.00000
Sm13 Sm 0.55032 0.16632 0.10462 1.00000
Sm14 Sm 0.33594 0.94884 0.89556 1.00000
Sm15 Sm 0.05116 0.66406 0.39556 1.00000
Sm16 Sm 0.83368 0.44968 0.60462 1.00000
Ga1 Ga 0.61125 0.67311 0.08869 1.00000
Ga2 Ga 0.82542 0.88744 0.91167 1.00000
Ga3 Ga 0.11256 0.17458 0.41167 1.00000
Ga4 Ga 0.32689 0.38875 0.58869 1.00000
Bi1 Bi 0.66342 0.65738 0.38704 1.00000
Bi2 Bi 0.84280 0.83695 0.61249 1.00000
Bi3 Bi 0.16305 0.15720 0.11249 1.00000
Bi4 Bi 0.34262 0.33658 0.88704 1.00000
S1 S 0.83789 0.47428 0.40089 1.00000
S2 S 0.02527 0.66189 0.59910 1.00000
S3 S 0.33811 0.97473 0.09910 1.00000
S4 S 0.52572 0.16211 0.90089 1.00000
S5 S 0.33846 0.34597 0.08709 1.00000
S6 S 0.15458 0.15997 0.91231 1.00000
S7 S 0.84003 0.84542 0.41231 1.00000
S8 S 0.65403 0.66154 0.58709 1.00000
S9 S 0.78776 0.67586 0.19562 1.00000
S10 S 0.82495 0.71198 0.80399 1.00000
S11 S 0.28802 0.17505 0.30399 1.00000
S12 S 0.32414 0.21224 0.69562 1.00000
S13 S 0.42834 0.67446 0.19051 1.00000
S14 S 0.82439 0.07111 0.81019 1.00000
S15 S 0.92889 0.17561 0.31019 1.00000
S16 S 0.32554 0.57166 0.69051 1.00000
S17 S 0.13146 0.37361 0.49786 1.00000
S18 S 0.62639 0.86854 0.99786 1.00000
S19 S 0.50579 0.38447 0.48608 1.00000
S20 S 0.11569 0.99690 0.51547 1.00000
S21 S 0.00310 0.88431 0.01547 1.00000
S22 S 0.61553 0.49421 0.98608 1.00000
S23 S 0.32228 0.68559 0.42824 1.00000
S24 S 0.81490 0.17852 0.57232 1.00000
S25 S 0.82148 0.18510 0.07232 1.00000
S26 S 0.31441 0.67772 0.92824 1.00000
S27 S 0.11645 0.49638 0.24481 1.00000
S28 S 0.00302 0.38306 0.75445 1.00000
S29 S 0.61694 0.99698 0.25445 1.00000
S30 S 0.50362 0.88355 0.74481 1.00000
S31 S 0.49586 0.00448 0.49982 1.00000
S32 S 0.99552 0.50414 0.99982 1.00000
S33 S 0.60841 0.35391 0.24626 1.00000
S34 S 0.14688 0.89052 0.75443 1.00000
S35 S 0.10948 0.85312 0.25443 1.00000
S36 S 0.64609 0.39159 0.74626 1.00000
