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Ca(H2Ir)4

Alexandria ALEX

Alex-ID: agm007338976 · 空间群: P-1 (#2)

基础信息

化学式
Ca(H2Ir)4
Alex-ID
agm007338976
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
144.88
ų
晶胞参数 a
5.5765
Å
晶胞参数 b
5.7171
Å
晶胞参数 c
5.8490
Å
α 角
93.87
°
β 角
111.31
°
γ 角
119.06
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(H2Ir)4
Ca
1.00 · 7.7%
H
8.00 · 61.5%
Ir
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.2437
eV/atom
形成能
-0.0430
eV/atom
校正后总能量
-63.9226
eV
原始总能量
-63.9226
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0540
eV
费米能级态密度
3.4226
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_10_spg166

分解产物

Ca3(H6Ir)2 Ir H2

计算时间

2024-03-05 20:39:55.949644

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: agm007338976).

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 agm007338976
data_agm007338976
_cell_length_a     5.57645
_cell_length_b     5.71714
_cell_length_c     5.84904
_cell_angle_alpha  93.86526
_cell_angle_beta   111.30834
_cell_angle_gamma  119.06188
_cell_volume       144.88190
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  H1 H 0.57929 0.28031 0.82723 1.00000
  H2 H 0.42071 0.71969 0.17277 1.00000
  H3 H 0.06286 0.26834 0.83628 1.00000
  H4 H 0.42199 0.21913 0.17902 1.00000
  H5 H 0.93714 0.73166 0.16372 1.00000
  H6 H 0.88429 0.10082 0.21241 1.00000
  H7 H 0.11571 0.89918 0.78759 1.00000
  H8 H 0.57801 0.78087 0.82098 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Ir4 Ir 0.00000 0.50000 0.00000 1.00000
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