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PaMn(CoH4)2

Alexandria ALEX

Alex-ID: agm007470160 · 空间群: C2 (#5)

基础信息

化学式
PaMn(CoH4)2
Alex-ID
agm007470160
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
83.60
ų
晶胞参数 a
5.2062
Å
晶胞参数 b
5.2062
Å
晶胞参数 c
4.3477
Å
α 角
72.12
°
β 角
72.12
°
γ 角
48.90
°

组成

元素组成(原子分数)
组成信息
化学式
PaMn(CoH4)2
Pa
1.00 · 8.3%
Mn
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1564
eV/atom
形成能
-0.1319
eV/atom
校正后总能量
-60.4161
eV
原始总能量
-60.4161
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0334
eV
费米能级态密度
3.8101
总磁矩
2.3055
μB

其他信息

原型 ID

ABC2D8_1250_spg1

分解产物

MnH2 Pa(CoH3)2

计算时间

2024-03-05 22:26:44.874367

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: agm007470160).

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 agm007470160
data_agm007470160
_cell_length_a     5.20622
_cell_length_b     5.20622
_cell_length_c     4.34768
_cell_angle_alpha  72.11765
_cell_angle_beta   72.11765
_cell_angle_gamma  48.90074
_cell_volume       83.59824
_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
  Pa1 Pa 0.46145 0.53855 0.00000 1.00000
  Mn1 Mn 0.96294 0.03706 0.50000 1.00000
  Co1 Co 0.71989 0.80896 0.28187 1.00000
  Co2 Co 0.19104 0.28011 0.71813 1.00000
  H1 H 0.04571 0.12231 0.06172 1.00000
  H2 H 0.45459 0.05090 0.00146 1.00000
  H3 H 0.87769 0.95429 0.93828 1.00000
  H4 H 0.94910 0.54541 0.99854 1.00000
  H5 H 0.84711 0.43272 0.53521 1.00000
  H6 H 0.06958 0.64864 0.45909 1.00000
  H7 H 0.35136 0.93042 0.54091 1.00000
  H8 H 0.56728 0.15289 0.46479 1.00000
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