La2Ho4Sb3H2

Alexandria ALEX

Alex-ID: agm006303333 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

La2Ho4Sb3H2

Alex-ID

agm006303333

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

277.40

Å³

晶胞参数 a

12.8430

晶胞参数 b

12.8430

晶胞参数 c

12.8430

α 角

158.78

β 角

158.78

γ 角

30.19

组成

元素组成（原子分数）

组成信息

化学式

La2Ho4Sb3H2

2.00 · 18.2%

4.00 · 36.4%

3.00 · 27.3%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.1100

eV/atom

形成能

-0.7977

eV/atom

校正后总能量

-55.7902

原始总能量

-55.7902

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.7161

总磁矩

0.0003

μB

其他信息

原型 ID

A2B2C3D4_69_spg139

分解产物

La4Sb3 Ho5Sb3 HoH2 Ho

计算时间

2024-02-20 22:28:44

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: agm006303333).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006303333
data_agm006303333
_cell_length_a     12.84304
_cell_length_b     12.84304
_cell_length_c     12.84304
_cell_angle_alpha  158.77803
_cell_angle_beta   158.77803
_cell_angle_gamma  30.18915
_cell_volume       277.40250
_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 0.30321 0.30321 0.00000 1.00000
  La2 La 0.69679 0.69679 0.00000 1.00000
  Ho1 Ho 0.41956 0.91956 0.50000 1.00000
  Ho2 Ho 0.91956 0.41956 0.50000 1.00000
  Ho3 Ho 0.08044 0.58044 0.50000 1.00000
  Ho4 Ho 0.58044 0.08044 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.16918 0.16918 0.00000 1.00000
  Sb3 Sb 0.83082 0.83082 0.00000 1.00000
  H1 H 0.40467 0.40467 0.00000 1.00000
  H2 H 0.59533 0.59533 0.00000 1.00000

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