导航

HEAS Data Platform · 材料科学计算数据库

PrSm2ThP4

Alexandria ALEX

Alex-ID: agm043668024 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
PrSm2ThP4
Alex-ID
agm043668024
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
401.16
ų
晶胞参数 a
8.2776
Å
晶胞参数 b
8.2776
Å
晶胞参数 c
8.2776
Å
α 角
119.92
°
β 角
120.04
°
γ 角
90.03
°

组成

元素组成（原子分数）
组成信息
化学式
PrSm2ThP4
Pr
2.00 · 12.5%
Sm
4.00 · 25.0%
Th
2.00 · 12.5%
P
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0044
eV/atom
形成能
-1.5776
eV/atom
校正后总能量
-111.8277
eV
原始总能量
-111.8277
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
1.9743
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Pr3ThP4 Sm3ThP4

计算时间

2025-04-01 15:30:43

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: agm043668024).

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 agm043668024
data_agm043668024
_cell_length_a     8.27763
_cell_length_b     8.27763
_cell_length_c     8.27763
_cell_angle_alpha  119.92451
_cell_angle_beta   120.03975
_cell_angle_gamma  90.03098
_cell_volume       401.16135
_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
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  P1 P 0.74907 0.75296 0.50389 1.00000
  P2 P 0.74907 0.24517 0.99611 1.00000
  P3 P 0.25093 0.75483 0.00389 1.00000
  P4 P 0.25093 0.24704 0.49611 1.00000
  P5 P 0.74717 0.24806 0.49911 1.00000
  P6 P 0.24895 0.24806 0.00089 1.00000
  P7 P 0.75105 0.75194 0.99911 1.00000
  P8 P 0.25283 0.75194 0.50089 1.00000
获取直接链接