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La(HoBi)2

Alexandria ALEX

Alex-ID: agm003389657 · 空间群: C2/c (#15)

基础信息

化学式
La(HoBi)2
Alex-ID
agm003389657
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
357.23
ų
晶胞参数 a
8.2818
Å
晶胞参数 b
8.2818
Å
晶胞参数 c
7.5794
Å
α 角
119.94
°
β 角
119.94
°
γ 角
93.07
°

组成

元素组成(原子分数)
组成信息
化学式
La(HoBi)2
La
2.00 · 20.0%
Ho
4.00 · 40.0%
Bi
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3588
eV/atom
形成能
-0.4204
eV/atom
校正后总能量
-47.8967
eV
原始总能量
-47.8967
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0261
eV
费米能级态密度
10.2855
总磁矩
-0.0007
μB

其他信息

原型 ID

AB2C2_1820_spg15

分解产物

Ho5Bi3 Ho LaBi

计算时间

2022-02-11 00:59:33.057509

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: agm003389657).

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 agm003389657
data_agm003389657
_cell_length_a     8.28179
_cell_length_b     8.28179
_cell_length_c     7.57938
_cell_angle_alpha  119.94136
_cell_angle_beta   119.94136
_cell_angle_gamma  93.07233
_cell_volume       357.22637
_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
  La1 La 0.87598 0.62402 0.75000 1.00000
  La2 La 0.12402 0.37598 0.25000 1.00000
  Ho1 Ho 0.21854 0.96382 0.43862 1.00000
  Ho2 Ho 0.46382 0.71854 0.93862 1.00000
  Ho3 Ho 0.78146 0.03618 0.56138 1.00000
  Ho4 Ho 0.53618 0.28146 0.06138 1.00000
  Bi1 Bi 0.15087 0.34913 0.75000 1.00000
  Bi2 Bi 0.39671 0.10329 0.25000 1.00000
  Bi3 Bi 0.60329 0.89671 0.75000 1.00000
  Bi4 Bi 0.84913 0.65087 0.25000 1.00000
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