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La(PmHo)3

Alexandria ALEX

Alex-ID: agm005877889 · 空间群: R-3 (#148)

基础信息

化学式
La(PmHo)3
Alex-ID
agm005877889
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
489.40
ų
晶胞参数 a
8.9558
Å
晶胞参数 b
8.9558
Å
晶胞参数 c
8.9558
Å
α 角
58.41
°
β 角
58.41
°
γ 角
58.41
°

组成

元素组成(原子分数)
组成信息
化学式
La(PmHo)3
La
2.00 · 14.3%
Pm
6.00 · 42.9%
Ho
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.2025
eV/atom
形成能
0.1963
eV/atom
校正后总能量
-63.0815
eV
原始总能量
-63.0815
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
21.8827
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C3_323_spg148

分解产物

Pm3Ho5 LaPm Pm

计算时间

2023-08-06 03:42:26.311576

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: agm005877889).

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 agm005877889
data_agm005877889
_cell_length_a     8.95580
_cell_length_b     8.95580
_cell_length_c     8.95580
_cell_angle_alpha  58.40689
_cell_angle_beta   58.40690
_cell_angle_gamma  58.40689
_cell_volume       489.40327
_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 0.34669 0.34669 0.34669 1.00000
  La2 La 0.65331 0.65331 0.65331 1.00000
  Pm1 Pm 0.72296 0.56787 0.06899 1.00000
  Pm2 Pm 0.06899 0.72296 0.56787 1.00000
  Pm3 Pm 0.56787 0.06899 0.72296 1.00000
  Pm4 Pm 0.43213 0.93101 0.27704 1.00000
  Pm5 Pm 0.93101 0.27704 0.43213 1.00000
  Pm6 Pm 0.27704 0.43213 0.93101 1.00000
  Ho1 Ho 0.71613 0.17132 0.93621 1.00000
  Ho2 Ho 0.17132 0.93621 0.71613 1.00000
  Ho3 Ho 0.93621 0.71613 0.17132 1.00000
  Ho4 Ho 0.06379 0.28387 0.82868 1.00000
  Ho5 Ho 0.82868 0.06379 0.28387 1.00000
  Ho6 Ho 0.28387 0.82868 0.06379 1.00000
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