TaH6C2SBr5

Alexandria ALEX

Alex-ID: agm006319982 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

TaH6C2SBr5

Alex-ID

agm006319982

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

716.99

Å³

晶胞参数 a

7.9842

晶胞参数 b

8.0118

晶胞参数 c

11.9656

α 角

90.02

β 角

89.96

γ 角

69.51

组成

元素组成（原子分数）

组成信息

化学式

TaH6C2SBr5

2.00 · 6.7%

12.00 · 40.0%

4.00 · 13.3%

2.00 · 6.7%

10.00 · 33.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5970

eV/atom

校正后总能量

-142.3719

原始总能量

-141.0450

电子结构

间接带隙

2.1636

直接带隙

2.1650

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D5E6_1_spg36

分解产物

TaH6C2SBr5

计算时间

2024-12-21 17:03:16

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: agm006319982).

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 agm006319982
data_agm006319982
_cell_length_a     7.98418
_cell_length_b     8.01178
_cell_length_c     11.96560
_cell_angle_alpha  90.01953
_cell_angle_beta   89.95620
_cell_angle_gamma  69.51121
_cell_volume       716.98974
_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
  Ta1 Ta 0.78804 0.78638 0.68019 1.00000
  Ta2 Ta 0.21236 0.21335 0.18001 1.00000
  H1 H 0.77667 0.47153 0.45171 1.00000
  H2 H 0.47802 0.77182 0.44882 1.00000
  H3 H 0.22436 0.52546 0.94995 1.00000
  H4 H 0.52462 0.22732 0.94985 1.00000
  H5 H 0.82351 0.31845 0.56723 1.00000
  H6 H 0.32083 0.82557 0.56267 1.00000
  H7 H 0.17318 0.68047 0.06460 1.00000
  H8 H 0.68014 0.17753 0.06435 1.00000
  H9 H 0.62865 0.35119 0.48362 1.00000
  H10 H 0.35250 0.62899 0.48153 1.00000
  H11 H 0.36926 0.64896 0.98222 1.00000
  H12 H 0.64726 0.37300 0.98198 1.00000
  C1 C 0.71800 0.41543 0.51836 1.00000
  C2 C 0.41814 0.71742 0.51570 1.00000
  C3 C 0.28058 0.58372 0.01671 1.00000
  C4 C 0.58257 0.28401 0.01654 1.00000
  S1 S 0.58741 0.58843 0.61283 1.00000
  S2 S 0.41100 0.41324 0.11249 1.00000
  Br1 Br 0.96838 0.96572 0.73816 1.00000
  Br2 Br 0.03276 0.03321 0.23797 1.00000
  Br3 Br 0.04169 0.49370 0.67821 1.00000
  Br4 Br 0.49451 0.03944 0.67869 1.00000
  Br5 Br 0.95814 0.50559 0.17889 1.00000
  Br6 Br 0.50629 0.96095 0.17776 1.00000
  Br7 Br 0.82613 0.82387 0.47525 1.00000
  Br8 Br 0.17431 0.17584 0.97507 1.00000
  Br9 Br 0.71241 0.71093 0.87343 1.00000
  Br10 Br 0.28831 0.28848 0.37325 1.00000

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