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LaHoO4

Alexandria ALEX

Alex-ID: agm002298100 · 空间群: C2/m (#12)

基础信息

化学式
LaHoO4
Alex-ID
agm002298100
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
178.49
ų
晶胞参数 a
5.7254
Å
晶胞参数 b
5.6749
Å
晶胞参数 c
6.6026
Å
α 角
115.45
°
β 角
110.53
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaHoO4
Ho
2.00 · 16.7%
O
8.00 · 66.7%
La
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1181
eV/atom
形成能
-3.3148
eV/atom
校正后总能量
-98.4552
eV
原始总能量
-92.8369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1059
eV
费米能级态密度
3.0677
总磁矩
2.0423
μB

其他信息

原型 ID

ABC4_7_spg141

分解产物

HoO2 LaO2

计算时间

2023-03-26 14:13:36.306479

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: agm002298100).

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 agm002298100
data_agm002298100
_cell_length_a     5.72536
_cell_length_b     5.67486
_cell_length_c     6.60256
_cell_angle_alpha  115.45163
_cell_angle_beta   110.53492
_cell_angle_gamma  89.99856
_cell_volume       178.48878
_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 0.04220 0.84957 0.19915 1.00000
  Ho2 Ho 0.95780 0.15043 0.80085 1.00000
  O1 O 0.74236 0.98181 0.96620 1.00000
  O2 O 0.25763 0.51561 0.03380 1.00000
  O3 O 0.50000 0.11641 0.50000 1.00000
  O4 O 1.00000 0.75794 0.49999 1.00000
  O5 O 0.00001 0.24205 0.50000 1.00000
  O6 O 0.50000 0.88360 0.50000 1.00000
  O7 O 0.74237 0.48439 0.96620 1.00000
  O8 O 0.25763 0.01819 0.03380 1.00000
  La1 La 0.35331 0.63637 0.77275 1.00000
  La2 La 0.64669 0.36363 0.22725 1.00000
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