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LaTb5HoTh2

Alexandria ALEX

Alex-ID: agm005177399 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
LaTb5HoTh2
Alex-ID
agm005177399
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
609.74
ų
晶胞参数 a
8.9318
Å
晶胞参数 b
8.9318
Å
晶胞参数 c
9.9149
Å
α 角
116.77
°
β 角
116.77
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaTb5HoTh2
La
2.00 · 11.1%
Tb
10.00 · 55.6%
Ho
2.00 · 11.1%
Th
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.3369
eV/atom
形成能
0.3286
eV/atom
校正后总能量
-89.1107
eV
原始总能量
-89.1107
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
26.2868
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

TbHoTh2 Tb2Th Tb3Ho3Th2 La3Tb5

计算时间

2023-01-08 08:56:02.541945

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: agm005177399).

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 agm005177399
data_agm005177399
_cell_length_a     8.93175
_cell_length_b     8.93175
_cell_length_c     9.91489
_cell_angle_alpha  116.77072
_cell_angle_beta   116.77072
_cell_angle_gamma  90.00000
_cell_volume       609.73705
_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 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.92912 0.42912 0.27197 1.00000
  Tb2 Tb 0.65715 0.15715 0.72803 1.00000
  Tb3 Tb 0.07088 0.57088 0.72803 1.00000
  Tb4 Tb 0.15715 0.07088 0.72803 1.00000
  Tb5 Tb 0.57088 0.65715 0.72803 1.00000
  Tb6 Tb 0.84285 0.92912 0.27197 1.00000
  Tb7 Tb 0.42912 0.34285 0.27197 1.00000
  Tb8 Tb 0.34285 0.84285 0.27197 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.11886 0.38114 0.00000 1.00000
  Th2 Th 0.61886 0.11886 1.00000 1.00000
  Th3 Th 0.38114 0.88114 0.00000 1.00000
  Th4 Th 0.88114 0.61886 0.00000 1.00000
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