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La3Pm2Hg

Alexandria ALEX

Alex-ID: agm003433342 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La3Pm2Hg
Alex-ID
agm003433342
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
400.50
ų
晶胞参数 a
6.3330
Å
晶胞参数 b
6.3346
Å
晶胞参数 c
11.7202
Å
α 角
84.81
°
β 角
79.57
°
γ 角
60.01
°

组成

元素组成（原子分数）
组成信息
化学式
La3Pm2Hg
La
6.00 · 50.0%
Pm
4.00 · 33.3%
Hg
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1043
eV/atom
形成能
-0.0620
eV/atom
校正后总能量
-50.0325
eV
原始总能量
-50.0325
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0170
eV
费米能级态密度
15.4280
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_696_spg15

分解产物

LaPm Pm2Hg La2Hg

计算时间

2022-02-13 11:13:10.785729

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: agm003433342).

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 agm003433342
data_agm003433342
_cell_length_a     6.33300
_cell_length_b     6.33457
_cell_length_c     11.72022
_cell_angle_alpha  84.80973
_cell_angle_beta   79.57363
_cell_angle_gamma  60.00822
_cell_volume       400.49589
_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 0.42461 0.65379 0.76165 1.00000
  La2 La 0.26425 1.00000 0.23897 1.00000
  La3 La 0.57539 0.34621 0.23835 1.00000
  La4 La 0.92160 0.65379 0.23835 1.00000
  La5 La 0.07840 0.34621 0.76165 1.00000
  La6 La 0.73575 0.00000 0.76103 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.16311 0.67378 0.50000 1.00000
  Pm4 Pm 0.83689 0.32622 0.50000 1.00000
  Hg1 Hg 0.66642 0.66715 0.00000 1.00000
  Hg2 Hg 0.33358 0.33285 1.00000 1.00000
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