Ga3Sb7(S4Cl7)2

Alexandria ALEX

Alex-ID: agm005265253 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Ga3Sb7(S4Cl7)2

Alex-ID

agm005265253

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

2,074.35

Å³

晶胞参数 a

12.4938

晶胞参数 b

9.4012

晶胞参数 c

17.6625

α 角

89.13

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ga3Sb7(S4Cl7)2

6.00 · 9.4%

14.00 · 21.9%

16.00 · 25.0%

28.00 · 43.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.1595

eV/atom

校正后总能量

-251.2432

原始总能量

-240.6279

电子结构

间接带隙

2.1645

直接带隙

2.1671

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A3B7C8D14_1_spg4

分解产物

Ga3Sb7(S4Cl7)2

计算时间

2023-04-20 01:17:30.370720

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: agm005265253).

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

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

# CIF generated by HEAS from Alexandria entry agm005265253
data_agm005265253
_cell_length_a     12.49382
_cell_length_b     9.40122
_cell_length_c     17.66251
_cell_angle_alpha  89.12866
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2074.34873
_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
  Ga1 Ga 0.12110 0.71704 0.97108 1.00000
  Ga2 Ga 0.62110 0.28296 0.02892 1.00000
  Ga3 Ga 0.61365 0.76009 0.74217 1.00000
  Ga4 Ga 0.11365 0.23991 0.25783 1.00000
  Ga5 Ga 0.15492 0.69623 0.53155 1.00000
  Ga6 Ga 0.65492 0.30377 0.46845 1.00000
  Sb1 Sb 0.13469 0.28352 0.74708 1.00000
  Sb2 Sb 0.63469 0.71648 0.25292 1.00000
  Sb3 Sb 0.92625 0.04740 0.83980 1.00000
  Sb4 Sb 0.42625 0.95260 0.16020 1.00000
  Sb5 Sb 0.86433 0.41821 0.84123 1.00000
  Sb6 Sb 0.36433 0.58179 0.15877 1.00000
  Sb7 Sb 0.86099 0.24327 0.64457 1.00000
  Sb8 Sb 0.36099 0.75673 0.35543 1.00000
  Sb9 Sb 0.40335 0.40093 0.66597 1.00000
  Sb10 Sb 0.90335 0.59907 0.33403 1.00000
  Sb11 Sb 0.35231 0.02387 0.68215 1.00000
  Sb12 Sb 0.85231 0.97613 0.31785 1.00000
  Sb13 Sb 0.39772 0.23063 0.86729 1.00000
  Sb14 Sb 0.89772 0.76937 0.13271 1.00000
  S1 S 0.00604 0.07215 0.70671 1.00000
  S2 S 0.50604 0.92785 0.29329 1.00000
  S3 S 0.76632 0.19359 0.81159 1.00000
  S4 S 0.26632 0.80641 0.18841 1.00000
  S5 S 0.02455 0.26826 0.88383 1.00000
  S6 S 0.52455 0.73174 0.11617 1.00000
  S7 S 0.92942 0.45814 0.70882 1.00000
  S8 S 0.42942 0.54186 0.29118 1.00000
  S9 S 0.25627 0.23244 0.62001 1.00000
  S10 S 0.75627 0.76756 0.37999 1.00000
  S11 S 0.50437 0.18457 0.70760 1.00000
  S12 S 0.00437 0.81543 0.29240 1.00000
  S13 S 0.24528 0.07272 0.80528 1.00000
  S14 S 0.74528 0.92728 0.19472 1.00000
  S15 S 0.32260 0.44077 0.79643 1.00000
  S16 S 0.82260 0.55923 0.20357 1.00000
  Cl1 Cl 0.28429 0.26822 0.97478 1.00000
  Cl2 Cl 0.78429 0.73178 0.02522 1.00000
  Cl3 Cl 0.98815 0.27974 0.54456 1.00000
  Cl4 Cl 0.48815 0.72026 0.45544 1.00000
  Cl5 Cl 0.29549 0.70198 0.97635 1.00000
  Cl6 Cl 0.79549 0.29802 0.02365 1.00000
  Cl7 Cl 0.04987 0.56688 0.05614 1.00000
  Cl8 Cl 0.54987 0.43312 0.94386 1.00000
  Cl9 Cl 0.06673 0.93338 0.99932 1.00000
  Cl10 Cl 0.56673 0.06662 0.00068 1.00000
  Cl11 Cl 0.06009 0.66342 0.85717 1.00000
  Cl12 Cl 0.56009 0.33658 0.14283 1.00000
  Cl13 Cl 0.60893 0.52253 0.74543 1.00000
  Cl14 Cl 0.10893 0.47747 0.25457 1.00000
  Cl15 Cl 0.60305 0.84524 0.62796 1.00000
  Cl16 Cl 0.10305 0.15476 0.37204 1.00000
  Cl17 Cl 0.76754 0.80489 0.79940 1.00000
  Cl18 Cl 0.26754 0.19511 0.20060 1.00000
  Cl19 Cl 0.47555 0.84367 0.80736 1.00000
  Cl20 Cl 0.97555 0.15633 0.19264 1.00000
  Cl21 Cl 0.19989 0.61951 0.64740 1.00000
  Cl22 Cl 0.69989 0.38049 0.35260 1.00000
  Cl23 Cl 0.98157 0.70609 0.51661 1.00000
  Cl24 Cl 0.48157 0.29391 0.48339 1.00000
  Cl25 Cl 0.22420 0.54888 0.44757 1.00000
  Cl26 Cl 0.72420 0.45112 0.55243 1.00000
  Cl27 Cl 0.22842 0.90756 0.51547 1.00000
  Cl28 Cl 0.72842 0.09244 0.48453 1.00000

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