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Cr3(IrOs)2

Alexandria ALEX

Alex-ID: agm005560232 · 空间群: I2_13 (#199)

基础信息

化学式
Cr3(IrOs)2
Alex-ID
agm005560232
元素数
3
位点数
14
空间群
I2_13 (#199)
晶系
cubic
体积
199.15
ų
晶胞参数 a
6.3719
Å
晶胞参数 b
6.3719
Å
晶胞参数 c
6.3719
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Cr3(IrOs)2
Cr
6.00 · 42.9%
Ir
4.00 · 28.6%
Os
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.5510
eV/atom
形成能
0.4064
eV/atom
校正后总能量
-132.4134
eV
原始总能量
-132.4133
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
18.5134
总磁矩
3.7889
μB

其他信息

原型 ID

A2B2C3_92_spg199

分解产物

Cr CrIr CrOs3

计算时间

2023-06-05 07:31:25.017683

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: agm005560232).

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 agm005560232
data_agm005560232
_cell_length_a     6.37187
_cell_length_b     6.37187
_cell_length_c     6.37188
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47121
_cell_volume       199.14971
_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
  Cr1 Cr 0.75000 0.67583 0.42583 1.00000
  Cr2 Cr 0.25000 0.82417 0.07417 1.00000
  Cr3 Cr 0.57417 0.75000 0.82417 1.00000
  Cr4 Cr 0.92583 0.25000 0.67583 1.00000
  Cr5 Cr 0.32417 0.07417 0.75000 1.00000
  Cr6 Cr 0.17583 0.42583 0.25000 1.00000
  Ir1 Ir 1.00000 1.00000 0.90480 1.00000
  Ir2 Ir 0.50000 0.90480 0.50000 1.00000
  Ir3 Ir 0.09520 0.59520 0.59520 1.00000
  Ir4 Ir 0.40480 0.50000 1.00000 1.00000
  Os1 Os 0.50000 0.31068 0.50000 1.00000
  Os2 Os 1.00000 1.00000 0.31068 1.00000
  Os3 Os 0.68932 0.18932 0.18932 1.00000
  Os4 Os 0.81068 0.50000 1.00000 1.00000
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