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Ho3Fe3B8

Alexandria ALEX

Alex-ID: agm003376243 · 空间群: Immm (#71)

基础信息

化学式
Ho3Fe3B8
Alex-ID
agm003376243
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
159.11
ų
晶胞参数 a
3.1734
Å
晶胞参数 b
7.6239
Å
晶胞参数 c
7.6239
Å
α 角
62.81
°
β 角
77.99
°
γ 角
77.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3Fe3B8
Ho
3.00 · 21.4%
Fe
3.00 · 21.4%
B
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.3243
eV/atom
形成能
-0.2486
eV/atom
校正后总能量
-96.0234
eV
原始总能量
-96.0234
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
6.4001
总磁矩
2.8439
μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

HoFeB4 Ho(FeB)4 Ho3FeB7

计算时间

2022-02-08 23:34:33.822704

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: agm003376243).

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 agm003376243
data_agm003376243
_cell_length_a     3.17339
_cell_length_b     7.62394
_cell_length_c     7.62394
_cell_angle_alpha  62.80683
_cell_angle_beta   77.98780
_cell_angle_gamma  77.98780
_cell_volume       159.11190
_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 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.77738 0.22262 0.22262 1.00000
  Ho3 Ho 0.22262 0.77738 0.77738 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.79276 0.20724 1.00000
  Fe3 Fe 0.00000 0.20724 0.79276 1.00000
  B1 B 0.62098 0.11272 0.64532 1.00000
  B2 B 0.37902 0.88728 0.35468 1.00000
  B3 B 0.62098 0.64532 0.11272 1.00000
  B4 B 0.37902 0.35468 0.88728 1.00000
  B5 B 0.86267 0.81792 0.45673 1.00000
  B6 B 0.13733 0.18208 0.54327 1.00000
  B7 B 0.86267 0.45673 0.81792 1.00000
  B8 B 0.13733 0.54327 0.18208 1.00000
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