Ho9Sc3Si8(S8Br)4

Alexandria ALEX

Alex-ID: agm010657010 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ho9Sc3Si8(S8Br)4

Alex-ID

agm010657010

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,248.69

Å³

晶胞参数 a

8.5553

晶胞参数 b

13.2291

晶胞参数 c

13.2025

α 角

61.25

β 角

72.66

γ 角

79.16

组成

元素组成（原子分数）

组成信息

化学式

Ho9Sc3Si8(S8Br)4

9.00 · 16.1%

3.00 · 5.4%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

能量与稳定性

凸包上方能量

0.0783

eV/atom

形成能

-1.7469

eV/atom

校正后总能量

-340.1790

原始总能量

-318.9483

电子结构

间接带隙

2.0475

直接带隙

2.0475

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8D9E32_2_spg1

分解产物

HoSBr Sc2S3 SiS2 Ho2S3

计算时间

2024-07-13 19:59:49.884827

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: agm010657010).

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 agm010657010
data_agm010657010
_cell_length_a     8.55527
_cell_length_b     13.22909
_cell_length_c     13.20248
_cell_angle_alpha  61.24600
_cell_angle_beta   72.66371
_cell_angle_gamma  79.15756
_cell_volume       1248.68628
_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
  Ho1 Ho 0.62499 0.68228 0.30345 1.00000
  Ho2 Ho 0.74374 0.05248 0.82806 1.00000
  Ho3 Ho 0.22862 0.56626 0.80218 1.00000
  Ho4 Ho 0.86139 0.81693 0.70849 1.00000
  Ho5 Ho 0.39622 0.32417 0.69843 1.00000
  Ho6 Ho 0.69789 0.07698 0.21720 1.00000
  Ho7 Ho 0.21743 0.57884 0.21231 1.00000
  Ho8 Ho 0.31591 0.96647 0.70562 1.00000
  Ho9 Ho 0.83616 0.45854 0.70874 1.00000
  Sc1 Sc 0.29281 0.92536 0.20641 1.00000
  Sc2 Sc 0.78854 0.41126 0.21874 1.00000
  Sc3 Sc 0.09722 0.16387 0.29874 1.00000
  Si1 Si 0.69089 0.08331 0.53547 1.00000
  Si2 Si 0.21865 0.58156 0.52754 1.00000
  Si3 Si 0.01083 0.69251 0.97485 1.00000
  Si4 Si 0.50393 0.20554 0.97116 1.00000
  Si5 Si 0.27536 0.92219 0.46607 1.00000
  Si6 Si 0.80790 0.41289 0.47030 1.00000
  Si7 Si 0.98923 0.29450 0.03442 1.00000
  Si8 Si 0.48302 0.80361 0.03050 1.00000
  S1 S 0.77099 0.18020 0.34364 1.00000
  S2 S 0.27651 0.68724 0.33859 1.00000
  S3 S 0.39457 0.13517 0.15988 1.00000
  S4 S 0.90876 0.62319 0.16309 1.00000
  S5 S 0.22154 0.81111 0.65478 1.00000
  S6 S 0.74268 0.30037 0.65950 1.00000
  S7 S 0.56650 0.88117 0.83970 1.00000
  S8 S 0.08323 0.36956 0.84345 1.00000
  S9 S 0.89176 0.05253 0.61098 1.00000
  S10 S 0.42544 0.56264 0.59458 1.00000
  S11 S 0.91029 0.61415 0.90312 1.00000
  S12 S 0.41674 0.12238 0.89715 1.00000
  S13 S 0.07807 0.93884 0.39087 1.00000
  S14 S 0.60160 0.44254 0.39892 1.00000
  S15 S 0.09163 0.36596 0.11328 1.00000
  S16 S 0.59396 0.88593 0.09504 1.00000
  S17 S 0.62882 0.92182 0.56747 1.00000
  S18 S 0.15963 0.41643 0.56762 1.00000
  S19 S 0.26336 0.64212 0.95976 1.00000
  S20 S 0.75587 0.15421 0.96629 1.00000
  S21 S 0.29908 0.08695 0.44594 1.00000
  S22 S 0.84571 0.57336 0.45669 1.00000
  S23 S 0.73534 0.33351 0.07947 1.00000
  S24 S 0.22841 0.83766 0.07941 1.00000
  S25 S 0.47854 0.16244 0.60492 1.00000
  S26 S 0.01764 0.64469 0.62568 1.00000
  S27 S 0.98408 0.87352 0.86865 1.00000
  S28 S 0.48616 0.38655 0.86073 1.00000
  S29 S 0.48585 0.87465 0.35984 1.00000
  S30 S 0.00362 0.35891 0.36099 1.00000
  S31 S 0.03360 0.11199 0.13035 1.00000
  S32 S 0.54341 0.62594 0.12226 1.00000
  Br1 Br 0.63136 0.63759 0.74799 1.00000
  Br2 Br 0.09828 0.12993 0.76016 1.00000
  Br3 Br 0.40396 0.37458 0.26008 1.00000
  Br4 Br 0.86231 0.86062 0.25045 1.00000

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