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Pm2Y5HoSc

Alexandria ALEX

Alex-ID: agm005152816 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pm2Y5HoSc
Alex-ID
agm005152816
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
581.98
ų
晶胞参数 a
5.5536
Å
晶胞参数 b
10.5149
Å
晶胞参数 c
10.3329
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.31
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Y5HoSc
Pm
4.00 · 22.2%
Y
10.00 · 55.6%
Ho
2.00 · 11.1%
Sc
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1576
eV/atom
形成能
0.1503
eV/atom
校正后总能量
-102.7484
eV
原始总能量
-102.7484
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
28.1573
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

Y5Ho PmY2 Sc PmHo8

计算时间

2023-01-19 13:53:56.390508

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: agm005152816).

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 agm005152816
data_agm005152816
_cell_length_a     5.55362
_cell_length_b     10.51487
_cell_length_c     10.33295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.31254
_cell_volume       581.97759
_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 0.88882 0.77765 0.81375 1.00000
  Pm2 Pm 0.11646 0.23293 0.73441 1.00000
  Pm3 Pm 0.11118 0.22235 0.31375 1.00000
  Pm4 Pm 0.88354 0.76707 0.23441 1.00000
  Y1 Y 0.36741 0.73482 0.02094 1.00000
  Y2 Y 0.73043 0.46086 0.83245 1.00000
  Y3 Y 0.48258 0.96516 0.73903 1.00000
  Y4 Y 0.29922 0.59843 0.69953 1.00000
  Y5 Y 0.98434 0.96869 0.51423 1.00000
  Y6 Y 0.63259 0.26518 0.52094 1.00000
  Y7 Y 0.26957 0.53914 0.33245 1.00000
  Y8 Y 0.51742 0.03484 0.23903 1.00000
  Y9 Y 0.70078 0.40157 0.19953 1.00000
  Y10 Y 0.01566 0.03131 0.01423 1.00000
  Ho1 Ho 0.59406 0.18812 0.95218 1.00000
  Ho2 Ho 0.40594 0.81188 0.45218 1.00000
  Sc1 Sc 0.80930 0.61861 0.51744 1.00000
  Sc2 Sc 0.19070 0.38139 0.01744 1.00000
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