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LaTb3YHo

Alexandria ALEX

Alex-ID: agm024591044 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LaTb3YHo
Alex-ID
agm024591044
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
391.38
ų
晶胞参数 a
9.5342
Å
晶胞参数 b
9.5342
Å
晶胞参数 c
11.6354
Å
α 角
90.00
°
β 角
90.00
°
γ 角
158.28
°

组成

元素组成（原子分数）
组成信息
化学式
LaTb3YHo
La
2.00 · 16.7%
Tb
6.00 · 50.0%
Y
2.00 · 16.7%
Ho
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0093
eV/atom
形成能
0.0021
eV/atom
校正后总能量
-59.7071
eV
原始总能量
-59.7071
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
16.1889
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_0_spg63

分解产物

Tb2Ho Tb5Y La3Tb5 LaY2

计算时间

2025-01-03 21:43:18

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: agm024591044).

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 agm024591044
data_agm024591044
_cell_length_a     9.53422
_cell_length_b     9.53422
_cell_length_c     11.63542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.28181
_cell_volume       391.38411
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.83131 0.16869 0.99960 1.00000
  Tb2 Tb 0.16869 0.83131 0.00040 1.00000
  Tb3 Tb 0.16869 0.83131 0.49960 1.00000
  Tb4 Tb 0.83131 0.16869 0.50040 1.00000
  Tb5 Tb 0.38751 0.61249 0.25000 1.00000
  Tb6 Tb 0.61249 0.38751 0.75000 1.00000
  Y1 Y 0.05720 0.94280 0.25000 1.00000
  Y2 Y 0.94280 0.05720 0.75000 1.00000
  Ho1 Ho 0.72293 0.27707 0.25000 1.00000
  Ho2 Ho 0.27707 0.72293 0.75000 1.00000
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