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K2Te3H4

Alexandria ALEX

Alex-ID: agm005671253 · 空间群: P-1 (#2)

基础信息

化学式
K2Te3H4
Alex-ID
agm005671253
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
460.33
ų
晶胞参数 a
5.8346
Å
晶胞参数 b
10.3920
Å
晶胞参数 c
13.8625
Å
α 角
57.27
°
β 角
53.92
°
γ 角
43.84
°

组成

元素组成(原子分数)
组成信息
化学式
K2Te3H4
K
4.00 · 22.2%
Te
6.00 · 33.3%
H
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.2317
eV/atom
形成能
-0.1907
eV/atom
校正后总能量
-52.6100
eV
原始总能量
-52.6100
eV

电子结构

间接带隙
1.0281
eV
直接带隙
1.0654
eV
费米能级态密度
-0.0216
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_994_spg2

分解产物

KTeH TeH2

计算时间

2023-06-27 07:08:03.096162

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: agm005671253).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005671253
data_agm005671253
_cell_length_a     5.83463
_cell_length_b     10.39196
_cell_length_c     13.86252
_cell_angle_alpha  57.26833
_cell_angle_beta   53.92239
_cell_angle_gamma  43.83916
_cell_volume       460.32564
_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
  K1 K 0.55244 0.20056 0.44962 1.00000
  K2 K 0.91449 0.30029 0.86707 1.00000
  K3 K 0.44756 0.79944 0.55038 1.00000
  K4 K 0.08551 0.69971 0.13293 1.00000
  Te1 Te 0.55013 0.17516 0.19380 1.00000
  Te2 Te 0.95501 0.75510 0.87263 1.00000
  Te3 Te 0.44987 0.82484 0.80620 1.00000
  Te4 Te 0.04499 0.24490 0.12737 1.00000
  Te5 Te 0.35616 0.65293 0.36204 1.00000
  Te6 Te 0.64384 0.34707 0.63796 1.00000
  H1 H 0.38370 0.05911 0.04963 1.00000
  H2 H 0.04544 0.84015 0.29250 1.00000
  H3 H 0.61630 0.94089 0.95037 1.00000
  H4 H 0.95456 0.15985 0.70750 1.00000
  H5 H 0.89955 0.16368 0.54626 1.00000
  H6 H 0.48362 0.48648 0.74536 1.00000
  H7 H 0.10045 0.83632 0.45374 1.00000
  H8 H 0.51638 0.51352 0.25464 1.00000
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