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Ir5C3

Alexandria ALEX

Alex-ID: agm005494470 · 空间群: Cmmm (#65)

基础信息

化学式
Ir5C3
Alex-ID
agm005494470
元素数
2
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
97.85
ų
晶胞参数 a
6.0903
Å
晶胞参数 b
6.0903
Å
晶胞参数 c
2.7098
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.23
°

组成

元素组成(原子分数)
组成信息
化学式
Ir5C3
Ir
5.00 · 62.5%
C
3.00 · 37.5%

能量与稳定性

凸包上方能量
1.1696
eV/atom
形成能
1.1696
eV/atom
校正后总能量
-62.6196
eV
原始总能量
-62.6196
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
7.0490
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_127_spg65

分解产物

C Ir

计算时间

2023-03-18 10:04:45.188073

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: agm005494470).

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 agm005494470
data_agm005494470
_cell_length_a     6.09027
_cell_length_b     6.09027
_cell_length_c     2.70983
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.22607
_cell_volume       97.84542
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.31167 0.31167 0.50000 1.00000
  Ir5 Ir 0.68833 0.68833 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.81129 0.18871 0.50000 1.00000
  C3 C 0.18871 0.81129 0.50000 1.00000
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