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Pm2Sm2Ho5

Alexandria ALEX

Alex-ID: agm009587014 · 空间群: C2/m (#12)

基础信息

化学式
Pm2Sm2Ho5
Alex-ID
agm009587014
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
291.59
ų
晶胞参数 a
9.5175
Å
晶胞参数 b
9.5175
Å
晶胞参数 c
8.8941
Å
α 角
76.47
°
β 角
76.47
°
γ 角
21.88
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Sm2Ho5
Pm
2.00 · 22.2%
Sm
2.00 · 22.2%
Ho
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0077
eV/atom
形成能
0.0019
eV/atom
校正后总能量
-41.8237
eV
原始总能量
-41.8237
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
11.2471
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_246_spg12

分解产物

PmSm3Ho4 Pm(SmHo3)2 Pm3SmHo4

计算时间

2024-05-05 05:40:11.854777

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: agm009587014).

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 agm009587014
data_agm009587014
_cell_length_a     9.51749
_cell_length_b     9.51749
_cell_length_c     8.89414
_cell_angle_alpha  76.46563
_cell_angle_beta   76.46563
_cell_angle_gamma  21.88079
_cell_volume       291.59442
_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 0.40763 0.40763 0.83492 1.00000
  Pm2 Pm 0.59237 0.59237 0.16508 1.00000
  Sm1 Sm 0.66666 0.66666 0.50020 1.00000
  Sm2 Sm 0.33334 0.33334 0.49980 1.00000
  Ho1 Ho 0.25950 0.25950 0.16590 1.00000
  Ho2 Ho 0.74050 0.74050 0.83410 1.00000
  Ho3 Ho 0.07483 0.07483 0.83284 1.00000
  Ho4 Ho 0.92517 0.92517 0.16716 1.00000
  Ho5 Ho 0.00000 0.00000 0.50000 1.00000
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