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ZrCoH6Ir

Alexandria ALEX

Alex-ID: agm007018765 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
ZrCoH6Ir
Alex-ID
agm007018765
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
143.53
ų
晶胞参数 a
5.9594
Å
晶胞参数 b
5.9594
Å
晶胞参数 c
5.9594
Å
α 角
123.23
°
β 角
121.78
°
γ 角
85.72
°

组成

元素组成（原子分数）
组成信息
化学式
ZrCoH6Ir
Zr
2.00 · 11.1%
Co
2.00 · 11.1%
H
12.00 · 66.7%
Ir
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2034
eV/atom
形成能
-0.0914
eV/atom
校正后总能量
-89.5873
eV
原始总能量
-89.5873
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
10.2778
总磁矩
0.3259
μB

其他信息

原型 ID

ABCD6_121_spg74

分解产物

ZrH3Ir CoH H2

计算时间

2024-03-05 14:10:11.792481

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: agm007018765).

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 agm007018765
data_agm007018765
_cell_length_a     5.95944
_cell_length_b     5.95944
_cell_length_c     5.95944
_cell_angle_alpha  123.22953
_cell_angle_beta   121.77555
_cell_angle_gamma  85.72248
_cell_volume       143.52958
_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
  Zr1 Zr 0.71204 0.96204 0.75000 1.00000
  Zr2 Zr 0.28796 0.03796 0.25000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  H1 H 0.63568 0.38568 0.25000 1.00000
  H2 H 0.06475 0.81475 0.25000 1.00000
  H3 H 0.08314 0.87028 0.71262 1.00000
  H4 H 0.65766 0.37052 0.78738 1.00000
  H5 H 0.08314 0.37052 0.21286 1.00000
  H6 H 0.65766 0.87028 0.28714 1.00000
  H7 H 0.36432 0.61432 0.75000 1.00000
  H8 H 0.93525 0.18525 0.75000 1.00000
  H9 H 0.91686 0.12972 0.28738 1.00000
  H10 H 0.34234 0.62948 0.21262 1.00000
  H11 H 0.91686 0.62948 0.78714 1.00000
  H12 H 0.34234 0.12972 0.71286 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
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