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Pm2PrEr4Th

Alexandria ALEX

Alex-ID: agm004867599 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Pm2PrEr4Th
Alex-ID
agm004867599
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
258.90
ų
晶胞参数 a
5.1129
Å
晶胞参数 b
5.0970
Å
晶胞参数 c
11.1629
Å
α 角
62.87
°
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
Pm2PrEr4Th
Pm
2.00 · 25.0%
Pr
1.00 · 12.5%
Er
4.00 · 50.0%
Th
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0379
eV/atom
形成能
0.0285
eV/atom
校正后总能量
-39.7313
eV
原始总能量
-39.7313
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
10.6725
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D4_443_spg123

分解产物

Pm2PrEr6 Pm2Pr Er2Th

计算时间

2022-07-19 12:21:19.244067

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: agm004867599).

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 agm004867599
data_agm004867599
_cell_length_a     5.11294
_cell_length_b     5.09701
_cell_length_c     11.16295
_cell_angle_alpha  62.86770
_cell_angle_beta   89.99961
_cell_angle_gamma  89.99966
_cell_volume       258.90072
_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 0.00000 0.00000 1.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.75498 0.74475 1.00000
  Er2 Er 1.00000 0.24502 0.25525 1.00000
  Er3 Er 0.50000 0.74448 0.25545 1.00000
  Er4 Er 0.50000 0.25552 0.74454 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
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