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LaTbHoTh2

Alexandria ALEX

Alex-ID: agm005000271 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LaTbHoTh2
Alex-ID
agm005000271
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
361.79
ų
晶胞参数 a
7.0988
Å
晶胞参数 b
8.5694
Å
晶胞参数 c
7.3300
Å
α 角
125.77
°
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
LaTbHoTh2
La
2.00 · 20.0%
Tb
2.00 · 20.0%
Ho
2.00 · 20.0%
Th
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.4610
eV/atom
形成能
0.4484
eV/atom
校正后总能量
-53.4817
eV
原始总能量
-53.4817
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
15.3379
总磁矩
-0.0004
μB

其他信息

原型 ID

ABCD2_1750_spg63

分解产物

LaTb La3Tb5 LaTh4 HoTh

计算时间

2022-07-04 12:04:06.044232

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: agm005000271).

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 agm005000271
data_agm005000271
_cell_length_a     7.09878
_cell_length_b     8.56944
_cell_length_c     7.32999
_cell_angle_alpha  125.77099
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.78713
_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 0.25000 0.75454 0.50908 1.00000
  La2 La 0.75000 0.24546 0.49092 1.00000
  Tb1 Tb 0.75000 0.71182 0.42364 1.00000
  Tb2 Tb 0.25000 0.28818 0.57636 1.00000
  Ho1 Ho 0.25000 0.02221 0.04443 1.00000
  Ho2 Ho 0.75000 0.97779 0.95557 1.00000
  Th1 Th 0.50000 0.31391 0.00000 1.00000
  Th2 Th 0.00000 0.68609 1.00000 1.00000
  Th3 Th 0.50000 0.68609 1.00000 1.00000
  Th4 Th 0.00000 0.31391 0.00000 1.00000
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