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Te4H4IrWN

Alexandria ALEX

Alex-ID: agm006332909 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
Te4H4IrWN
Alex-ID
agm006332909
元素数
5
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
236.55
ų
晶胞参数 a
5.9697
Å
晶胞参数 b
6.9424
Å
晶胞参数 c
7.0672
Å
α 角
76.96
°
β 角
64.38
°
γ 角
63.70
°

组成

元素组成（原子分数）
组成信息
化学式
Te4H4IrWN
Te
4.00 · 36.4%
H
4.00 · 36.4%
Ir
1.00 · 9.1%
W
1.00 · 9.1%
N
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1641
eV/atom
形成能
-0.1539
eV/atom
校正后总能量
-56.9854
eV
原始总能量
-56.9854
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
7.4232
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4E4_13_spg1

分解产物

H9N Te2Ir H3N Te2W

计算时间

2024-02-24 12:37:04

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: agm006332909).

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 agm006332909
data_agm006332909
_cell_length_a     5.96975
_cell_length_b     6.94237
_cell_length_c     7.06725
_cell_angle_alpha  76.96330
_cell_angle_beta   64.38429
_cell_angle_gamma  63.69500
_cell_volume       236.55059
_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 0.29155 0.83168 0.57525 1.00000
  Te2 Te 0.69945 0.17723 0.41946 1.00000
  Te3 Te 0.87371 0.41691 0.83131 1.00000
  Te4 Te 0.11689 0.59116 0.17863 1.00000
  H1 H 0.42015 0.97429 0.16084 1.00000
  H2 H 0.35429 0.08061 0.93931 1.00000
  H3 H 0.62347 0.84571 0.93245 1.00000
  H4 H 0.62284 0.08289 0.96031 1.00000
  Ir1 Ir 0.74875 0.49843 0.50205 1.00000
  W1 W 0.24369 0.50507 0.50241 1.00000
  N1 N 0.50498 0.99623 0.99799 1.00000
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