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Ta2HIr6

Alexandria ALEX

Alex-ID: agm006542979 · 空间群: P-3m1 (#164)

基础信息

化学式
Ta2HIr6
Alex-ID
agm006542979
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
123.36
ų
晶胞参数 a
5.6177
Å
晶胞参数 b
5.6177
Å
晶胞参数 c
4.5135
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2HIr6
Ta
2.00 · 22.2%
H
1.00 · 11.1%
Ir
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0655
eV/atom
形成能
-0.5397
eV/atom
校正后总能量
-84.9685
eV
原始总能量
-84.9685
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
2.6922
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_0_spg164

分解产物

TaIr3 H2

计算时间

2024-09-26 08:25:32.974503

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: agm006542979).

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 agm006542979
data_agm006542979
_cell_length_a     5.61772
_cell_length_b     5.61772
_cell_length_c     4.51353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       123.35791
_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
  Ta1 Ta 0.66667 0.33333 0.24887 1.00000
  Ta2 Ta 0.33333 0.66667 0.75113 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33462 0.16731 0.74724 1.00000
  Ir2 Ir 0.83269 0.16731 0.74724 1.00000
  Ir3 Ir 0.83269 0.66538 0.74724 1.00000
  Ir4 Ir 0.66538 0.83269 0.25276 1.00000
  Ir5 Ir 0.16731 0.83269 0.25276 1.00000
  Ir6 Ir 0.16731 0.33462 0.25276 1.00000
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