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CrNi3H2

Alexandria ALEX

Alex-ID: agm005688438 · 空间群: C2/m (#12)

基础信息

化学式
CrNi3H2
Alex-ID
agm005688438
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
96.30
ų
晶胞参数 a
2.5483
Å
晶胞参数 b
5.8117
Å
晶胞参数 c
6.7928
Å
α 角
85.03
°
β 角
79.19
°
γ 角
77.34
°

组成

元素组成(原子分数)
组成信息
化学式
CrNi3H2
Cr
2.00 · 16.7%
Ni
6.00 · 50.0%
H
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0283
eV/atom
形成能
-0.0524
eV/atom
校正后总能量
-67.5380
eV
原始总能量
-67.5379
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0440
eV
费米能级态密度
10.0934
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_986_spg12

分解产物

CrNi2 NiH CrH

计算时间

2023-07-09 21:27:11.371548

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: agm005688438).

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 agm005688438
data_agm005688438
_cell_length_a     2.54831
_cell_length_b     5.81166
_cell_length_c     6.79284
_cell_angle_alpha  85.02780
_cell_angle_beta   79.18880
_cell_angle_gamma  77.33553
_cell_volume       96.30276
_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
  Cr1 Cr 0.44054 0.44700 0.67191 1.00000
  Cr2 Cr 0.55946 0.55300 0.32809 1.00000
  Ni1 Ni 0.06100 0.06135 0.81664 1.00000
  Ni2 Ni 0.93900 0.93865 0.18336 1.00000
  Ni3 Ni 0.69096 0.68877 0.92930 1.00000
  Ni4 Ni 0.30904 0.31123 0.07070 1.00000
  Ni5 Ni 0.81577 0.80475 0.56370 1.00000
  Ni6 Ni 0.18423 0.19525 0.43630 1.00000
  H1 H 0.87669 0.36639 0.88022 1.00000
  H2 H 0.12331 0.63361 0.11978 1.00000
  H3 H 0.62760 0.10785 0.63695 1.00000
  H4 H 0.37240 0.89215 0.36305 1.00000
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