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Ho5(ErMn)2

Alexandria ALEX

Alex-ID: agm009746433 · 空间群: P-1 (#2)

基础信息

化学式
Ho5(ErMn)2
Alex-ID
agm009746433
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
239.90
ų
晶胞参数 a
5.6317
Å
晶胞参数 b
5.8917
Å
晶胞参数 c
8.7800
Å
α 角
72.31
°
β 角
79.10
°
γ 角
59.91
°

组成

元素组成(原子分数)
组成信息
化学式
Ho5(ErMn)2
Ho
5.00 · 55.6%
Er
2.00 · 22.2%
Mn
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1246
eV/atom
形成能
0.1195
eV/atom
校正后总能量
-49.2821
eV
原始总能量
-49.2821
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
13.8511
总磁矩
-4.2153
μB

其他信息

原型 ID

A2B2C5_368_spg12

分解产物

Er2Mn17 Ho7Er2 HoEr5

计算时间

2024-03-29 20:10:30

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: agm009746433).

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 agm009746433
data_agm009746433
_cell_length_a     5.63171
_cell_length_b     5.89175
_cell_length_c     8.77998
_cell_angle_alpha  72.31031
_cell_angle_beta   79.10173
_cell_angle_gamma  59.90764
_cell_volume       239.90316
_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 0.00738 0.19948 0.60268 1.00000
  Ho2 Ho 0.99262 0.80052 0.39732 1.00000
  Ho3 Ho 0.34677 0.20585 0.22221 1.00000
  Ho4 Ho 0.65323 0.79415 0.77779 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.34008 0.43076 0.80589 1.00000
  Er2 Er 0.65992 0.56924 0.19411 1.00000
  Mn1 Mn 0.49896 0.72308 0.50057 1.00000
  Mn2 Mn 0.50104 0.27692 0.49943 1.00000
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