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Ce2SiHIr6

Alexandria ALEX

Alex-ID: agm008060982 · 空间群: R3m (#160)

基础信息

化学式
Ce2SiHIr6
Alex-ID
agm008060982
元素数
4
位点数
10
空间群
R3m (#160)
晶系
trigonal
体积
161.82
ų
晶胞参数 a
6.7405
Å
晶胞参数 b
6.7405
Å
晶胞参数 c
6.7405
Å
α 角
49.32
°
β 角
49.32
°
γ 角
49.32
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2SiHIr6
Ce
2.00 · 20.0%
Si
1.00 · 10.0%
H
1.00 · 10.0%
Ir
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1143
eV/atom
形成能
-0.5843
eV/atom
校正后总能量
-79.5390
eV
原始总能量
-79.5390
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
6.5694
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_224_spg148

分解产物

CeIr3 CeH6Ir Ce6Si19Ir30 CeIr2

计算时间

2024-03-06 04:26:39.687168

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: agm008060982).

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 agm008060982
data_agm008060982
_cell_length_a     6.74049
_cell_length_b     6.74049
_cell_length_c     6.74049
_cell_angle_alpha  49.31756
_cell_angle_beta   49.31756
_cell_angle_gamma  49.31756
_cell_volume       161.82151
_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 0.22074 0.22074 0.22074 1.00000
  Ce2 Ce 0.76911 0.76911 0.76911 1.00000
  Si1 Si 0.49157 0.49157 0.49157 1.00000
  H1 H 0.08865 0.08865 0.08865 1.00000
  Ir1 Ir 0.25552 0.76140 0.76140 1.00000
  Ir2 Ir 0.22288 0.70546 0.22288 1.00000
  Ir3 Ir 0.22288 0.22288 0.70546 1.00000
  Ir4 Ir 0.76140 0.76140 0.25552 1.00000
  Ir5 Ir 0.76140 0.25552 0.76140 1.00000
  Ir6 Ir 0.70546 0.22288 0.22288 1.00000
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