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Ni4OsRh

Alexandria ALEX

Alex-ID: agm005755261 · 空间群: C2/m (#12)

基础信息

化学式
Ni4OsRh
Alex-ID
agm005755261
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
144.99
ų
晶胞参数 a
3.6112
Å
晶胞参数 b
8.1030
Å
晶胞参数 c
7.7871
Å
α 角
42.63
°
β 角
103.41
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ni4OsRh
Ni
8.00 · 66.7%
Os
2.00 · 16.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0947
eV/atom
形成能
0.0944
eV/atom
校正后总能量
-82.3004
eV
原始总能量
-82.3004
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
21.8233
总磁矩
-0.0046
μB

其他信息

原型 ID

ABC4_1222_spg12

分解产物

OsRh8 Ni Os

计算时间

2023-07-30 19:47:01.774519

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: agm005755261).

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 agm005755261
data_agm005755261
_cell_length_a     3.61116
_cell_length_b     8.10298
_cell_length_c     7.78710
_cell_angle_alpha  42.62774
_cell_angle_beta   103.40706
_cell_angle_gamma  90.00002
_cell_volume       144.98753
_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
  Ni1 Ni 0.16117 0.67692 0.82235 1.00000
  Ni2 Ni 0.33883 0.82307 0.17766 1.00000
  Ni3 Ni 0.83883 0.32308 0.17765 1.00000
  Ni4 Ni 0.66117 0.17693 0.82234 1.00000
  Ni5 Ni 0.58018 0.58894 0.66040 1.00000
  Ni6 Ni 0.91976 0.91109 0.33957 1.00000
  Ni7 Ni 0.41982 0.41106 0.33960 1.00000
  Ni8 Ni 0.08024 0.08891 0.66043 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.24999 0.25000 1.00000 1.00000
  Rh2 Rh 0.75001 0.75000 0.00000 1.00000
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