CsTeHO3

Alexandria ALEX

Alex-ID: agm006791693 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsTeHO3

Alex-ID

agm006791693

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

290.21

Å³

晶胞参数 a

6.9982

晶胞参数 b

6.5992

晶胞参数 c

7.0050

α 角

106.66

β 角

105.51

γ 角

98.12

组成

元素组成（原子分数）

组成信息

化学式

CsTeHO3

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6705

eV/atom

校正后总能量

-64.2713

原始总能量

-60.0575

电子结构

间接带隙

3.2122

直接带隙

3.2202

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_519_spg12

分解产物

CsTeHO3

计算时间

2024-04-22 11:14:54.302283

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: agm006791693).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006791693
data_agm006791693
_cell_length_a     6.99819
_cell_length_b     6.59919
_cell_length_c     7.00504
_cell_angle_alpha  106.65785
_cell_angle_beta   105.51092
_cell_angle_gamma  98.11531
_cell_volume       290.21229
_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
  Cs1 Cs 0.19874 0.77297 0.38897 1.00000
  Cs2 Cs 0.80126 0.22703 0.61103 1.00000
  Te1 Te 0.64801 0.82469 0.97763 1.00000
  Te2 Te 0.35199 0.17531 0.02237 1.00000
  H1 H 0.07091 0.17075 0.19779 1.00000
  H2 H 0.92909 0.82925 0.80221 1.00000
  O1 O 0.19231 0.28574 0.21519 1.00000
  O2 O 0.80769 0.71426 0.78481 1.00000
  O3 O 0.56135 0.02375 0.83967 1.00000
  O4 O 0.43865 0.97625 0.16033 1.00000
  O5 O 0.87594 0.99407 0.20776 1.00000
  O6 O 0.12406 0.00593 0.79224 1.00000

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