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La2Ho2In2O

Alexandria ALEX

Alex-ID: agm025684772 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
La2Ho2In2O
Alex-ID
agm025684772
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
191.12
ų
晶胞参数 a
4.7358
Å
晶胞参数 b
4.7358
Å
晶胞参数 c
9.1524
Å
α 角
75.04
°
β 角
104.96
°
γ 角
90.01
°

组成

元素组成（原子分数）
组成信息
化学式
La2Ho2In2O
La
2.00 · 28.6%
Ho
2.00 · 28.6%
In
2.00 · 28.6%
O
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0061
eV/atom
形成能
-1.2655
eV/atom
校正后总能量
-38.3679
eV
原始总能量
-37.6656
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0317
eV
费米能级态密度
3.3606
总磁矩
-0.1354
μB

其他信息

原型 ID

AB2C2D2_1_spg139

分解产物

Ho5In3 La4HoIn3 Ho2O3

计算时间

2025-04-18 20:32:00

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: agm025684772).

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 agm025684772
data_agm025684772
_cell_length_a     4.73582
_cell_length_b     4.73582
_cell_length_c     9.15241
_cell_angle_alpha  75.04499
_cell_angle_beta   104.95501
_cell_angle_gamma  90.01173
_cell_volume       191.11524
_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 0.16822 0.83178 0.83812 1.00000
  La2 La 0.83178 0.16822 0.16188 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  In1 In 0.36980 0.63020 0.23839 1.00000
  In2 In 0.63020 0.36980 0.76161 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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