导航

HEAS Data Platform · 材料科学计算数据库

Ce3Pm4SmP8

Alexandria ALEX

Alex-ID: agm077679226 · 空间群: C2/m (#12)

基础信息

化学式
Ce3Pm4SmP8
Alex-ID
agm077679226
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
393.26
ų
晶胞参数 a
8.2221
Å
晶胞参数 b
8.2221
Å
晶胞参数 c
7.1182
Å
α 角
73.30
°
β 角
106.70
°
γ 角
119.96
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Pm4SmP8
Ce
3.00 · 18.8%
Pm
4.00 · 25.0%
Sm
1.00 · 6.3%
P
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0088
eV/atom
形成能
-1.5432
eV/atom
校正后总能量
-109.4970
eV
原始总能量
-109.4970
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
17.4999
总磁矩
1.5893
μB

其他信息

原型 ID

AB3C4D8_69_spg12

分解产物

CePmP2 CePm2P3 CeSm2P3

计算时间

2025-01-10 02:07:29

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: agm077679226).

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 agm077679226
data_agm077679226
_cell_length_a     8.22207
_cell_length_b     8.22207
_cell_length_c     7.11818
_cell_angle_alpha  73.29596
_cell_angle_beta   106.70404
_cell_angle_gamma  119.96016
_cell_volume       393.26316
_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
  Ce1 Ce 0.25034 0.74966 0.50002 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.74966 0.25034 0.49998 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.74879 0.74879 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.25121 0.25121 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  P1 P 0.12482 0.87518 0.75058 1.00000
  P2 P 0.12283 0.37401 0.74877 1.00000
  P3 P 0.37401 0.12283 0.25123 1.00000
  P4 P 0.87518 0.12482 0.24942 1.00000
  P5 P 0.62599 0.87717 0.74877 1.00000
  P6 P 0.87717 0.62599 0.25123 1.00000
  P7 P 0.37376 0.62624 0.25276 1.00000
  P8 P 0.62624 0.37376 0.74724 1.00000
获取直接链接