La4Pm3Pr5

Alexandria ALEX

Alex-ID: agm005696541 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

La4Pm3Pr5

Alex-ID

agm005696541

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

432.79

Å³

晶胞参数 a

7.3929

晶胞参数 b

11.7432

晶胞参数 c

13.3926

α 角

151.30

β 角

56.41

γ 角

129.18

组成

元素组成（原子分数）

组成信息

化学式

La4Pm3Pr5

4.00 · 33.3%

3.00 · 25.0%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0221

eV/atom

形成能

0.0157

eV/atom

校正后总能量

-57.6930

原始总能量

-57.6930

电子结构

间接带隙

0.0000

直接带隙

0.0064

费米能级态密度

21.2828

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

LaPm La3Pr5 Pm2Pr

计算时间

2023-06-29 13:10:39.495200

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: agm005696541).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005696541
data_agm005696541
_cell_length_a     7.39290
_cell_length_b     11.74321
_cell_length_c     13.39262
_cell_angle_alpha  151.30316
_cell_angle_beta   56.41018
_cell_angle_gamma  129.17771
_cell_volume       432.78676
_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 0.91722 0.83342 0.66613 1.00000
  La2 La 0.83390 0.66735 0.83328 1.00000
  La3 La 0.16610 0.33265 0.16672 1.00000
  La4 La 0.08278 0.16658 0.33387 1.00000
  Pm1 Pm 0.58204 0.16569 0.33301 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.41796 0.83431 0.66699 1.00000
  Pr1 Pr 0.33306 0.66540 0.83290 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.75092 0.49827 0.99847 1.00000
  Pr4 Pr 0.24908 0.50173 0.00153 1.00000
  Pr5 Pr 0.66694 0.33460 0.16710 1.00000

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