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Co3(NiH2)2

Alexandria ALEX

Alex-ID: agm005693301 · 空间群: P-3m1 (#164)

基础信息

化学式
Co3(NiH2)2
Alex-ID
agm005693301
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
62.24
ų
晶胞参数 a
2.5956
Å
晶胞参数 b
2.5956
Å
晶胞参数 c
10.6685
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
Co3(NiH2)2
Co
3.00 · 33.3%
Ni
2.00 · 22.2%
H
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0262
eV/atom
形成能
-0.0429
eV/atom
校正后总能量
-46.2843
eV
原始总能量
-46.2843
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
7.2337
总磁矩
4.0399
μB

其他信息

原型 ID

A2B3C4_352_spg164

分解产物

Co3H2 NiH

计算时间

2023-06-27 03:51:03.593343

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: agm005693301).

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 agm005693301
data_agm005693301
_cell_length_a     2.59563
_cell_length_b     2.59563
_cell_length_c     10.66855
_cell_angle_alpha  90.00023
_cell_angle_beta   89.99977
_cell_angle_gamma  120.00493
_cell_volume       62.24422
_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
  Co1 Co 0.66658 0.33342 0.40955 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.33342 0.66658 0.59045 1.00000
  Ni1 Ni 0.66676 0.33324 0.79477 1.00000
  Ni2 Ni 0.33324 0.66676 0.20523 1.00000
  H1 H 0.33341 0.66659 0.90301 1.00000
  H2 H 0.99983 0.00017 0.30145 1.00000
  H3 H 0.00017 0.99983 0.69855 1.00000
  H4 H 0.66659 0.33341 0.09699 1.00000
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