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CeMn(H3Ru)2

Alexandria ALEX

Alex-ID: agm007997738 · 空间群: C2/c (#15)

基础信息

化学式
CeMn(H3Ru)2
Alex-ID
agm007997738
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
185.15
ų
晶胞参数 a
6.8437
Å
晶胞参数 b
6.8437
Å
晶胞参数 c
4.4452
Å
α 角
88.22
°
β 角
88.22
°
γ 角
117.02
°

组成

元素组成(原子分数)
组成信息
化学式
CeMn(H3Ru)2
Ce
2.00 · 10.0%
Mn
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1207
eV/atom
形成能
-0.2523
eV/atom
校正后总能量
-111.2332
eV
原始总能量
-111.2332
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
11.3139
总磁矩
5.2650
μB

其他信息

原型 ID

ABC2D6_690_spg15

分解产物

Mn4H3 CeH5Ru Mn2H3Ru Ru

计算时间

2024-03-15 22:27:15.341933

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: agm007997738).

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 agm007997738
data_agm007997738
_cell_length_a     6.84365
_cell_length_b     6.84365
_cell_length_c     4.44519
_cell_angle_alpha  88.22151
_cell_angle_beta   88.22151
_cell_angle_gamma  117.01724
_cell_volume       185.14509
_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 0.66286 0.33714 0.25000 1.00000
  Ce2 Ce 0.33714 0.66286 0.75000 1.00000
  Mn1 Mn 0.10995 0.89005 0.25000 1.00000
  Mn2 Mn 0.89005 0.10995 0.75000 1.00000
  H1 H 0.65865 0.01742 0.52008 1.00000
  H2 H 0.98258 0.34135 0.97992 1.00000
  H3 H 0.34135 0.98258 0.47992 1.00000
  H4 H 0.01742 0.65865 0.02008 1.00000
  H5 H 0.65257 0.64542 0.51228 1.00000
  H6 H 0.35458 0.34743 0.98772 1.00000
  H7 H 0.34743 0.35458 0.48772 1.00000
  H8 H 0.64542 0.65257 0.01228 1.00000
  H9 H 0.46990 0.84735 0.20033 1.00000
  H10 H 0.15265 0.53010 0.29967 1.00000
  H11 H 0.53010 0.15265 0.79967 1.00000
  H12 H 0.84735 0.46990 0.70033 1.00000
  Ru1 Ru 0.88016 0.72498 0.76297 1.00000
  Ru2 Ru 0.27502 0.11984 0.73703 1.00000
  Ru3 Ru 0.11984 0.27502 0.23703 1.00000
  Ru4 Ru 0.72498 0.88016 0.26297 1.00000
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