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Mo2Ir2C

Alexandria ALEX

Alex-ID: agm005407696 · 空间群: R-3m (#166)

基础信息

化学式
Mo2Ir2C
Alex-ID
agm005407696
元素数
3
位点数
5
空间群
R-3m (#166)
晶系
trigonal
体积
67.73
ų
晶胞参数 a
9.8933
Å
晶胞参数 b
9.8933
Å
晶胞参数 c
9.8933
Å
α 角
16.45
°
β 角
16.45
°
γ 角
16.45
°

组成

元素组成(原子分数)
组成信息
化学式
Mo2Ir2C
Mo
2.00 · 40.0%
Ir
2.00 · 40.0%
C
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.6961
eV/atom
形成能
0.4393
eV/atom
校正后总能量
-46.4117
eV
原始总能量
-46.4117
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
1.7761
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_281_spg166

分解产物

MoIr C

计算时间

2023-03-17 11:47:20.728538

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: agm005407696).

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 agm005407696
data_agm005407696
_cell_length_a     9.89330
_cell_length_b     9.89330
_cell_length_c     9.89330
_cell_angle_alpha  16.45260
_cell_angle_beta   16.45260
_cell_angle_gamma  16.45260
_cell_volume       67.73020
_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
  Mo1 Mo 0.37555 0.37555 0.37555 1.00000
  Mo2 Mo 0.62445 0.62445 0.62445 1.00000
  Ir1 Ir 0.88057 0.88057 0.88057 1.00000
  Ir2 Ir 0.11943 0.11943 0.11943 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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