导航

HEAS Data Platform · 材料科学计算数据库

TlH8Ir2Ru

Alexandria ALEX

Alex-ID: agm007199749 · 空间群: P-1 (#2)

基础信息

化学式
TlH8Ir2Ru
Alex-ID
agm007199749
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
126.63
ų
晶胞参数 a
4.7184
Å
晶胞参数 b
4.8787
Å
晶胞参数 c
5.7263
Å
α 角
104.86
°
β 角
92.61
°
γ 角
83.76
°

组成

元素组成(原子分数)
组成信息
化学式
TlH8Ir2Ru
Tl
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%
Ru
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1386
eV/atom
形成能
0.0935
eV/atom
校正后总能量
-54.1595
eV
原始总能量
-54.1595
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.8227
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D8_310_spg2

分解产物

TlH6Ir H2 IrRu

计算时间

2025-05-28 04:13:57

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: agm007199749).

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 agm007199749
data_agm007199749
_cell_length_a     4.71838
_cell_length_b     4.87866
_cell_length_c     5.72635
_cell_angle_alpha  104.86257
_cell_angle_beta   92.60642
_cell_angle_gamma  83.76423
_cell_volume       126.63171
_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
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  H1 H 0.53598 0.30860 0.66392 1.00000
  H2 H 0.16913 0.08864 0.75265 1.00000
  H3 H 0.46402 0.69140 0.33608 1.00000
  H4 H 0.20538 0.63438 0.98016 1.00000
  H5 H 0.79462 0.36562 0.01984 1.00000
  H6 H 0.68197 0.92715 0.78367 1.00000
  H7 H 0.31803 0.07285 0.21633 1.00000
  H8 H 0.83087 0.91136 0.24735 1.00000
  Ir1 Ir 0.46663 0.22916 0.90610 1.00000
  Ir2 Ir 0.53337 0.77084 0.09390 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
获取直接链接