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Pm4Ho3Sc4

Alexandria ALEX

Alex-ID: agm003381069 · 空间群: Immm (#71)

基础信息

化学式
Pm4Ho3Sc4
Alex-ID
agm003381069
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
325.19
ų
晶胞参数 a
3.4311
Å
晶胞参数 b
5.4916
Å
晶胞参数 c
17.5587
Å
α 角
81.02
°
β 角
84.40
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4Ho3Sc4
Pm
4.00 · 36.4%
Ho
3.00 · 27.3%
Sc
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0829
eV/atom
形成能
0.0807
eV/atom
校正后总能量
-57.1770
eV
原始总能量
-57.1770
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
19.6187
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_25_spg71

分解产物

Pm3Ho5 Pm Sc

计算时间

2022-02-09 07:02:49.108229

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: agm003381069).

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 agm003381069
data_agm003381069
_cell_length_a     3.43111
_cell_length_b     5.49158
_cell_length_c     17.55870
_cell_angle_alpha  81.01976
_cell_angle_beta   84.39710
_cell_angle_gamma  89.99549
_cell_volume       325.18918
_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 0.59143 0.09110 0.81839 1.00000
  Pm2 Pm 0.26903 0.26887 0.46219 1.00000
  Pm3 Pm 0.73101 0.73116 0.53781 1.00000
  Pm4 Pm 0.40859 0.90894 0.18161 1.00000
  Ho1 Ho 0.13654 0.63593 0.72865 1.00000
  Ho2 Ho 0.86350 0.36410 0.27133 1.00000
  Ho3 Ho 1.00000 0.00001 0.00001 1.00000
  Sc1 Sc 0.54509 0.54440 0.91185 1.00000
  Sc2 Sc 0.45491 0.45562 0.08817 1.00000
  Sc3 Sc 0.31822 0.81914 0.36153 1.00000
  Sc4 Sc 0.68182 0.18089 0.63846 1.00000
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