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La4Ho4Zr3

Alexandria ALEX

Alex-ID: agm009368282 · 空间群: Cmmm (#65)

基础信息

化学式
La4Ho4Zr3
Alex-ID
agm009368282
元素数
3
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
334.74
ų
晶胞参数 a
18.0045
Å
晶胞参数 b
18.0045
Å
晶胞参数 c
3.4271
Å
α 角
89.94
°
β 角
89.94
°
γ 角
17.54
°

组成

元素组成(原子分数)
组成信息
化学式
La4Ho4Zr3
La
4.00 · 36.4%
Ho
4.00 · 36.4%
Zr
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1622
eV/atom
形成能
0.1573
eV/atom
校正后总能量
-61.9375
eV
原始总能量
-61.9375
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
16.7615
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_32_spg44

分解产物

La7Ho LaHo2 Zr

计算时间

2024-06-02 09:33:38.862585

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: agm009368282).

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 agm009368282
data_agm009368282
_cell_length_a     18.00452
_cell_length_b     18.00452
_cell_length_c     3.42708
_cell_angle_alpha  89.93896
_cell_angle_beta   89.93896
_cell_angle_gamma  17.53634
_cell_volume       334.73546
_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 0.54830 0.54830 0.00183 1.00000
  La2 La 0.45170 0.45170 0.99817 1.00000
  La3 La 0.82068 0.82068 0.99896 1.00000
  La4 La 0.17932 0.17932 0.00104 1.00000
  Ho1 Ho 0.09053 0.09053 0.50217 1.00000
  Ho2 Ho 0.27578 0.27578 0.50035 1.00000
  Ho3 Ho 0.72422 0.72422 0.49965 1.00000
  Ho4 Ho 0.90947 0.90947 0.49783 1.00000
  Zr1 Zr 0.63578 0.63578 0.50164 1.00000
  Zr2 Zr 0.36422 0.36422 0.49836 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
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