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TiCo2H8Ir

Alexandria ALEX

Alex-ID: agm007240344 · 空间群: P1 (#1)

基础信息

化学式
TiCo2H8Ir
Alex-ID
agm007240344
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
83.03
ų
晶胞参数 a
4.0564
Å
晶胞参数 b
4.1275
Å
晶胞参数 c
5.3723
Å
α 角
67.44
°
β 角
89.79
°
γ 角
88.43
°

组成

元素组成(原子分数)
组成信息
化学式
TiCo2H8Ir
Ti
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%
Ir
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1226
eV/atom
形成能
-0.0722
eV/atom
校正后总能量
-57.7881
eV
原始总能量
-57.7881
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
3.4373
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_189_spg12

分解产物

TiCoH3 CoH TiIr3 H2

计算时间

2024-03-26 10:39:17.188877

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: agm007240344).

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 agm007240344
data_agm007240344
_cell_length_a     4.05643
_cell_length_b     4.12748
_cell_length_c     5.37230
_cell_angle_alpha  67.43985
_cell_angle_beta   89.79185
_cell_angle_gamma  88.43076
_cell_volume       83.03107
_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
  Ti1 Ti 0.47206 0.14766 0.65594 1.00000
  Co1 Co 0.93514 0.64494 0.65459 1.00000
  Co2 Co 0.03800 0.30165 0.32916 1.00000
  H1 H 0.75418 0.70844 0.92552 1.00000
  H2 H 0.75418 0.31135 0.90303 1.00000
  H3 H 0.76616 0.98819 0.39494 1.00000
  H4 H 0.31147 0.13834 0.17616 1.00000
  H5 H 0.31054 0.60685 0.19008 1.00000
  H6 H 0.02255 0.04007 0.66464 1.00000
  H7 H 0.34215 0.62826 0.65783 1.00000
  H8 H 0.76419 0.53005 0.42083 1.00000
  Ir1 Ir 0.02938 0.95418 0.02729 1.00000
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