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La3PmTm3

Alexandria ALEX

Alex-ID: agm005877696 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
La3PmTm3
Alex-ID
agm005877696
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
483.86
ų
晶胞参数 a
8.2988
Å
晶胞参数 b
8.2988
Å
晶胞参数 c
8.2988
Å
α 角
69.44
°
β 角
69.44
°
γ 角
69.44
°

组成

元素组成（原子分数）
组成信息
化学式
La3PmTm3
La
6.00 · 42.9%
Pm
2.00 · 14.3%
Tm
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1422
eV/atom
形成能
0.1350
eV/atom
校正后总能量
-64.0051
eV
原始总能量
-64.0051
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0333
eV
费米能级态密度
19.2645
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C3_413_spg148

分解产物

La7Tm LaPm LaTm2

计算时间

2023-08-06 03:45:01.184857

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: agm005877696).

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 agm005877696
data_agm005877696
_cell_length_a     8.29879
_cell_length_b     8.29879
_cell_length_c     8.29879
_cell_angle_alpha  69.44373
_cell_angle_beta   69.44373
_cell_angle_gamma  69.44372
_cell_volume       483.85535
_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 0.72952 0.16542 0.87225 1.00000
  La2 La 0.16542 0.87225 0.72952 1.00000
  La3 La 0.87225 0.72952 0.16542 1.00000
  La4 La 0.12775 0.27048 0.83458 1.00000
  La5 La 0.83458 0.12775 0.27048 1.00000
  La6 La 0.27048 0.83458 0.12775 1.00000
  Pm1 Pm 0.40859 0.40859 0.40859 1.00000
  Pm2 Pm 0.59141 0.59141 0.59141 1.00000
  Tm1 Tm 0.68904 0.55452 0.97376 1.00000
  Tm2 Tm 0.97376 0.68904 0.55452 1.00000
  Tm3 Tm 0.55452 0.97376 0.68904 1.00000
  Tm4 Tm 0.44548 0.02624 0.31096 1.00000
  Tm5 Tm 0.02624 0.31096 0.44548 1.00000
  Tm6 Tm 0.31096 0.44548 0.02624 1.00000
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