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Ce2Ir3Os

Alexandria ALEX

Alex-ID: agm005685240 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Ce2Ir3Os
Alex-ID
agm005685240
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
221.36
ų
晶胞参数 a
5.4224
Å
晶胞参数 b
5.4224
Å
晶胞参数 c
8.6933
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
Ce2Ir3Os
Ce
4.00 · 33.3%
Ir
6.00 · 50.0%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0362
eV/atom
形成能
-0.6259
eV/atom
校正后总能量
-106.8720
eV
原始总能量
-106.8719
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
17.7176
总磁矩
0.6113
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

CeIr CeIr2 Os

计算时间

2023-08-16 21:46:47.052951

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: agm005685240).

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 agm005685240
data_agm005685240
_cell_length_a     5.42241
_cell_length_b     5.42241
_cell_length_c     8.69333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.36120
_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
  Ce1 Ce 0.66667 0.33333 0.42892 1.00000
  Ce2 Ce 0.33333 0.66667 0.57108 1.00000
  Ce3 Ce 0.33333 0.66667 0.92892 1.00000
  Ce4 Ce 0.66667 0.33333 0.07108 1.00000
  Ir1 Ir 0.16910 0.33821 0.25000 1.00000
  Ir2 Ir 0.33821 0.16910 0.75000 1.00000
  Ir3 Ir 0.83090 0.66179 0.75000 1.00000
  Ir4 Ir 0.16910 0.83090 0.25000 1.00000
  Ir5 Ir 0.83090 0.16910 0.75000 1.00000
  Ir6 Ir 0.66179 0.83090 0.25000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
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