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Pm4Pr2TmTh

Alexandria ALEX

Alex-ID: agm004867520 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Pm4Pr2TmTh
Alex-ID
agm004867520
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
272.07
ų
晶胞参数 a
6.0835
Å
晶胞参数 b
6.0817
Å
晶胞参数 c
9.5424
Å
α 角
50.41
°
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
Pm4Pr2TmTh
Pm
4.00 · 50.0%
Pr
2.00 · 25.0%
Tm
1.00 · 12.5%
Th
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1072
eV/atom
形成能
0.1015
eV/atom
校正后总能量
-39.6519
eV
原始总能量
-39.6519
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
15.9711
总磁矩
0.0012
μB

其他信息

原型 ID

ABC2D4_268_spg115

分解产物

Pm2Pr Th Tm2Th

计算时间

2023-01-28 09:34:23.208080

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: agm004867520).

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 agm004867520
data_agm004867520
_cell_length_a     6.08347
_cell_length_b     6.08173
_cell_length_c     9.54243
_cell_angle_alpha  50.41110
_cell_angle_beta   89.99985
_cell_angle_gamma  89.99984
_cell_volume       272.07406
_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 0.74887 0.75281 1.00000
  Pm2 Pm 1.00000 0.25113 0.24719 1.00000
  Pm3 Pm 0.50000 0.75503 0.24679 1.00000
  Pm4 Pm 0.50000 0.24497 0.75321 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
  Th1 Th 0.50000 0.50000 1.00000 1.00000
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