TeH5CSI3

Alexandria ALEX

Alex-ID: agm006332265 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

TeH5CSI3

Alex-ID

agm006332265

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

594.88

Å³

晶胞参数 a

5.7602

晶胞参数 b

9.6084

晶胞参数 c

10.7485

α 角

90.35

β 角

90.00

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

TeH5CSI3

2.00 · 9.1%

10.00 · 45.5%

2.00 · 9.1%

6.00 · 27.3%

能量与稳定性

凸包上方能量

0.0422

eV/atom

形成能

-0.2557

eV/atom

校正后总能量

-80.3100

原始总能量

-78.9831

电子结构

间接带隙

0.8929

直接带隙

1.0473

费米能级态密度

-0.0817

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E5_14_spg1

分解产物

TeI CS14 H2S TeI4 H4C

计算时间

2024-04-07 10:44:41

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: agm006332265).

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 agm006332265
data_agm006332265
_cell_length_a     5.76022
_cell_length_b     9.60839
_cell_length_c     10.74852
_cell_angle_alpha  90.35186
_cell_angle_beta   90.00156
_cell_angle_gamma  89.99031
_cell_volume       594.88100
_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
  Te1 Te 0.00657 0.48849 0.97778 1.00000
  Te2 Te 0.00639 0.04156 0.46557 1.00000
  H1 H 0.50806 0.85314 0.87813 1.00000
  H2 H 0.35082 0.01569 0.86190 1.00000
  H3 H 0.66187 0.01686 0.86202 1.00000
  H4 H 0.32741 0.90144 0.09746 1.00000
  H5 H 0.68551 0.90162 0.09767 1.00000
  H6 H 0.50651 0.46216 0.64537 1.00000
  H7 H 0.35091 0.38200 0.51715 1.00000
  H8 H 0.66234 0.38212 0.51715 1.00000
  H9 H 0.32651 0.66898 0.52184 1.00000
  H10 H 0.68604 0.66906 0.52182 1.00000
  C1 C 0.50685 0.96490 0.89858 1.00000
  C2 C 0.50655 0.43983 0.54535 1.00000
  S1 S 0.50636 0.99483 0.06508 1.00000
  S2 S 0.50633 0.59987 0.45716 1.00000
  I1 I 0.50656 0.54314 0.92711 1.00000
  I2 I 0.50641 0.98532 0.41237 1.00000
  I3 I 0.00638 0.27600 0.30217 1.00000
  I4 I 0.00636 0.77210 0.63385 1.00000
  I5 I 0.00666 0.25660 0.80749 1.00000
  I6 I 0.00644 0.75151 0.15250 1.00000

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