La3Ho4Zn

Alexandria ALEX

Alex-ID: agm005991789 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

La3Ho4Zn

Alex-ID

agm005991789

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

249.13

Å³

晶胞参数 a

3.6154

晶胞参数 b

3.6154

晶胞参数 c

19.0590

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

La3Ho4Zn

1.00 · 12.5%

4.00 · 50.0%

3.00 · 37.5%

能量与稳定性

凸包上方能量

0.0294

eV/atom

形成能

-0.0607

eV/atom

校正后总能量

-34.8602

原始总能量

-34.8602

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.0844

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_1146_spg123

分解产物

La7Ho Ho2Zn LaHo2

计算时间

2023-10-09 05:09:07.300725

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: agm005991789).

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 agm005991789
data_agm005991789
_cell_length_a     3.61544
_cell_length_b     3.61544
_cell_length_c     19.05897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.12777
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.90913 1.00000
  Ho2 Ho 0.00000 0.00000 0.09087 1.00000
  Ho3 Ho 0.00000 0.00000 0.36511 1.00000
  Ho4 Ho 0.00000 0.00000 0.63489 1.00000
  La1 La 0.50000 0.50000 0.22896 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.77104 1.00000

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