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La3TbHo5

Alexandria ALEX

Alex-ID: agm003564784 · 空间群: C2/m (#12)

基础信息

化学式
La3TbHo5
Alex-ID
agm003564784
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
639.82
ų
晶胞参数 a
7.4346
Å
晶胞参数 b
7.4346
Å
晶胞参数 c
12.7586
Å
α 角
81.78
°
β 角
81.78
°
γ 角
67.06
°

组成

元素组成(原子分数)
组成信息
化学式
La3TbHo5
La
6.00 · 33.3%
Tb
2.00 · 11.1%
Ho
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.4404
eV/atom
形成能
0.4326
eV/atom
校正后总能量
-76.8282
eV
原始总能量
-76.8282
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0074
eV
费米能级态密度
31.4511
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_204_spg12

分解产物

Tb2Ho La3Tb5 LaHo2

计算时间

2022-03-24 23:58:52.152783

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: agm003564784).

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 agm003564784
data_agm003564784
_cell_length_a     7.43461
_cell_length_b     7.43461
_cell_length_c     12.75862
_cell_angle_alpha  81.77969
_cell_angle_beta   81.77969
_cell_angle_gamma  67.06030
_cell_volume       639.81651
_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 0.62272 0.62272 0.78377 1.00000
  La2 La 0.73307 0.73307 0.53424 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  La5 La 0.37728 0.37728 0.21623 1.00000
  La6 La 0.26693 0.26693 0.46576 1.00000
  Tb1 Tb 0.14288 0.14288 0.73923 1.00000
  Tb2 Tb 0.85712 0.85712 0.26077 1.00000
  Ho1 Ho 0.93061 0.32756 0.21718 1.00000
  Ho2 Ho 0.32126 0.67874 0.00000 1.00000
  Ho3 Ho 0.74110 0.74110 0.02183 1.00000
  Ho4 Ho 0.55465 0.55465 0.37679 1.00000
  Ho5 Ho 0.44535 0.44535 0.62321 1.00000
  Ho6 Ho 0.25890 0.25890 0.97817 1.00000
  Ho7 Ho 0.32756 0.93061 0.21718 1.00000
  Ho8 Ho 0.67874 0.32126 0.00000 1.00000
  Ho9 Ho 0.06939 0.67244 0.78282 1.00000
  Ho10 Ho 0.67244 0.06939 0.78282 1.00000
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