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HoMn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007404276 · 空间群: C2/m (#12)

基础信息

化学式
HoMn(H4Pt)2
Alex-ID
agm007404276
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
114.06
ų
晶胞参数 a
3.7342
Å
晶胞参数 b
4.5837
Å
晶胞参数 c
8.4957
Å
α 角
120.78
°
β 角
77.43
°
γ 角
114.07
°

组成

元素组成(原子分数)
组成信息
化学式
HoMn(H4Pt)2
Ho
1.00 · 8.3%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0858
eV/atom
形成能
-0.2738
eV/atom
校正后总能量
-55.1281
eV
原始总能量
-55.1281
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0149
eV
费米能级态密度
1.4210
总磁矩
4.7399
μB

其他信息

原型 ID

ABC2D8_557_spg2

分解产物

HoMnH5 Ho(H3Pt)4 MnH2 MnPt

计算时间

2024-03-05 22:58:40.395647

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: agm007404276).

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 agm007404276
data_agm007404276
_cell_length_a     3.73421
_cell_length_b     4.58370
_cell_length_c     8.49574
_cell_angle_alpha  120.78458
_cell_angle_beta   77.43185
_cell_angle_gamma  114.06869
_cell_volume       114.05879
_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
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.31026 0.09900 0.47593 1.00000
  H2 H 0.46408 0.64668 0.72180 1.00000
  H3 H 0.68974 0.90100 0.52407 1.00000
  H4 H 0.63419 0.25149 0.97662 1.00000
  H5 H 0.36581 0.74851 0.02338 1.00000
  H6 H 0.85301 0.49569 0.78778 1.00000
  H7 H 0.14699 0.50431 0.21222 1.00000
  H8 H 0.53592 0.35332 0.27820 1.00000
  Pt1 Pt 0.65642 0.06368 0.75083 1.00000
  Pt2 Pt 0.34358 0.93632 0.24917 1.00000
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