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CePm(Ho2Er)2

Alexandria ALEX

Alex-ID: agm004868077 · 空间群: P4/mmm (#123)

基础信息

化学式
CePm(Ho2Er)2
Alex-ID
agm004868077
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
250.15
ų
晶胞参数 a
5.0155
Å
晶胞参数 b
5.0025
Å
晶胞参数 c
11.1549
Å
α 角
63.35
°
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
CePm(Ho2Er)2
Ce
1.00 · 12.5%
Pm
1.00 · 12.5%
Ho
4.00 · 50.0%
Er
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0528
eV/atom
形成能
0.0478
eV/atom
校正后总能量
-37.7415
eV
原始总能量
-37.7415
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
13.1849
总磁矩
0.9954
μB

其他信息

原型 ID

ABC2D4_443_spg123

分解产物

PmHo8 Pm2Ho7 Ce HoEr5

计算时间

2022-07-13 13:00:38.182144

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: agm004868077).

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 agm004868077
data_agm004868077
_cell_length_a     5.01553
_cell_length_b     5.00250
_cell_length_c     11.15490
_cell_angle_alpha  63.35295
_cell_angle_beta   89.99994
_cell_angle_gamma  89.99967
_cell_volume       250.15144
_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
  Ce1 Ce 0.00000 0.49999 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.75250 0.74749 1.00000
  Ho2 Ho 1.00000 0.24751 0.25251 1.00000
  Ho3 Ho 0.50000 0.74697 0.25289 1.00000
  Ho4 Ho 0.50000 0.25303 0.74711 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
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