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Pm4Sm3Ho4

Alexandria ALEX

Alex-ID: agm005698399 · 空间群: Immm (#71)

基础信息

化学式
Pm4Sm3Ho4
Alex-ID
agm005698399
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
372.88
ų
晶胞参数 a
3.5526
Å
晶胞参数 b
11.3508
Å
晶胞参数 c
10.9941
Å
α 角
121.08
°
β 角
99.30
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4Sm3Ho4
Pm
4.00 · 36.4%
Sm
3.00 · 27.3%
Ho
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1735
eV/atom
形成能
0.1683
eV/atom
校正后总能量
-49.6355
eV
原始总能量
-49.6355
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
14.7520
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_216_spg71

分解产物

PmSm2 Pm3SmHo4

计算时间

2023-06-29 23:03:58.081042

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: agm005698399).

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 agm005698399
data_agm005698399
_cell_length_a     3.55264
_cell_length_b     11.35078
_cell_length_c     10.99415
_cell_angle_alpha  121.07910
_cell_angle_beta   99.29757
_cell_angle_gamma  90.00002
_cell_volume       372.88485
_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
  Pm1 Pm 0.78745 0.28746 0.57492 1.00000
  Pm2 Pm 0.21255 0.71254 0.42508 1.00000
  Pm3 Pm 0.50000 0.78681 1.00000 1.00000
  Pm4 Pm 0.50000 0.21319 0.00000 1.00000
  Sm1 Sm 0.89100 0.89099 0.78199 1.00000
  Sm2 Sm 0.10900 0.10901 0.21801 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.67252 0.42375 0.34501 1.00000
  Ho2 Ho 0.32748 0.07874 0.65499 1.00000
  Ho3 Ho 0.32748 0.57625 0.65499 1.00000
  Ho4 Ho 0.67252 0.92126 0.34501 1.00000
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