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Pm3Sm2Ho3

Alexandria ALEX

Alex-ID: agm009201635 · 空间群: Pmmm (#47)

基础信息

化学式
Pm3Sm2Ho3
Alex-ID
agm009201635
元素数
3
位点数
8
空间群
Pmmm (#47)
晶系
orthorhombic
体积
263.15
ų
晶胞参数 a
5.0739
Å
晶胞参数 b
5.0979
Å
晶胞参数 c
10.1735
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Sm2Ho3
Pm
3.00 · 37.5%
Sm
2.00 · 25.0%
Ho
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0266
eV/atom
形成能
0.0213
eV/atom
校正后总能量
-37.2638
eV
原始总能量
-37.2638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
12.9052
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_198_spg47

分解产物

PmSm2 Pm3SmHo4 Pm

计算时间

2024-05-10 11:56:34.474398

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: agm009201635).

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 agm009201635
data_agm009201635
_cell_length_a     5.07390
_cell_length_b     5.09788
_cell_length_c     10.17354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.15004
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.75163 1.00000
  Sm2 Sm 0.00000 0.00000 0.24837 1.00000
  Ho1 Ho 0.50000 0.50000 0.75176 1.00000
  Ho2 Ho 0.50000 0.50000 0.24824 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
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