导航

HEAS Data Platform · 材料科学计算数据库

La5(Pm6Sm)2

Alexandria ALEX

Alex-ID: agm005686178 · 空间群: C2/m (#12)

基础信息

化学式
La5(Pm6Sm)2
Alex-ID
agm005686178
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
674.57
ų
晶胞参数 a
11.8282
Å
晶胞参数 b
8.8746
Å
晶胞参数 c
9.5992
Å
α 角
70.84
°
β 角
90.00
°
γ 角
131.79
°

组成

元素组成(原子分数)
组成信息
化学式
La5(Pm6Sm)2
La
5.00 · 26.3%
Pm
12.00 · 63.2%
Sm
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1133
eV/atom
形成能
0.1082
eV/atom
校正后总能量
-89.0364
eV
原始总能量
-89.0364
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
30.0882
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_218_spg12

分解产物

PmSm2 LaPm Pm

计算时间

2023-06-26 00:34:54.436598

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: agm005686178).

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 agm005686178
data_agm005686178
_cell_length_a     11.82824
_cell_length_b     8.87461
_cell_length_c     9.59924
_cell_angle_alpha  70.83951
_cell_angle_beta   90.00000
_cell_angle_gamma  131.79051
_cell_volume       674.57362
_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 0.19466 0.38932 0.67089 1.00000
  La2 La 0.31422 0.62844 0.22783 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.68578 0.37156 0.77217 1.00000
  La5 La 0.80534 0.61068 0.32911 1.00000
  Pm1 Pm 0.11923 0.23846 0.05668 1.00000
  Pm2 Pm 0.05291 0.60945 0.80754 1.00000
  Pm3 Pm 0.55653 0.60945 0.80754 1.00000
  Pm4 Pm 0.17162 0.78996 0.41843 1.00000
  Pm5 Pm 0.61834 0.78996 0.41843 1.00000
  Pm6 Pm 0.42307 0.84615 0.78662 1.00000
  Pm7 Pm 0.57693 0.15385 0.21338 1.00000
  Pm8 Pm 0.82838 0.21004 0.58157 1.00000
  Pm9 Pm 0.38166 0.21004 0.58157 1.00000
  Pm10 Pm 0.94709 0.39055 0.19246 1.00000
  Pm11 Pm 0.44347 0.39055 0.19246 1.00000
  Pm12 Pm 0.88077 0.76154 0.94332 1.00000
  Sm1 Sm 0.73504 1.00000 0.00000 1.00000
  Sm2 Sm 0.26496 0.00000 1.00000 1.00000
获取直接链接