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La2Pm5PrTm

Alexandria ALEX

Alex-ID: agm005147553 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
La2Pm5PrTm
Alex-ID
agm005147553
元素数
4
位点数
18
空间群
P4/mbm (#127)
晶系
tetragonal
体积
634.36
ų
晶胞参数 a
8.2252
Å
晶胞参数 b
8.7820
Å
晶胞参数 c
8.7820
Å
α 角
90.00
°
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
La2Pm5PrTm
La
4.00 · 22.2%
Pm
10.00 · 55.6%
Pr
2.00 · 11.1%
Tm
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2459
eV/atom
形成能
0.2395
eV/atom
校正后总能量
-81.4162
eV
原始总能量
-81.4162
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
28.7308
总磁矩
-0.0007
μB

其他信息

原型 ID

ABC2D5_267_spg127

分解产物

Pm2Pr PmTm2 LaPm Pm

计算时间

2023-01-24 19:44:15.992588

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: agm005147553).

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 agm005147553
data_agm005147553
_cell_length_a     8.22521
_cell_length_b     8.78203
_cell_length_c     8.78203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       634.36168
_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
  La1 La 0.50000 0.61912 0.11912 1.00000
  La2 La 0.50000 0.11912 0.38088 1.00000
  La3 La 0.50000 0.88088 0.61912 1.00000
  La4 La 0.50000 0.38088 0.88088 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.21731 0.21715 0.71715 1.00000
  Pm4 Pm 0.21731 0.78285 0.28285 1.00000
  Pm5 Pm 0.21731 0.28285 0.21715 1.00000
  Pm6 Pm 0.21731 0.71715 0.78285 1.00000
  Pm7 Pm 0.78269 0.21715 0.71715 1.00000
  Pm8 Pm 0.78269 0.71715 0.78285 1.00000
  Pm9 Pm 0.78269 0.78285 0.28285 1.00000
  Pm10 Pm 0.78269 0.28285 0.21715 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
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