导航

HEAS Data Platform · 材料科学计算数据库

Pm4NdTh3P8

Alexandria ALEX

Alex-ID: agm050186933 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pm4NdTh3P8
Alex-ID
agm050186933
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
401.75
ų
晶胞参数 a
8.2758
Å
晶胞参数 b
8.2758
Å
晶胞参数 c
8.2758
Å
α 角
60.11
°
β 角
60.11
°
γ 角
60.11
°

组成

元素组成（原子分数）
组成信息
化学式
Pm4NdTh3P8
Pm
4.00 · 25.0%
Nd
1.00 · 6.3%
Th
3.00 · 18.8%
P
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0032
eV/atom
形成能
-1.5807
eV/atom
校正后总能量
-114.6120
eV
原始总能量
-114.6120
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
5.3143
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

PmNd3(ThP3)2 PmNd2(ThP2)3 Pm2ThP3

计算时间

2025-02-28 15:37:48

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: agm050186933).

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 agm050186933
data_agm050186933
_cell_length_a     8.27585
_cell_length_b     8.27585
_cell_length_c     8.27585
_cell_angle_alpha  60.10511
_cell_angle_beta   60.10511
_cell_angle_gamma  60.10511
_cell_volume       401.74946
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Th3 Th 0.50000 0.00000 0.00000 1.00000
  P1 P 0.75075 0.24717 0.75075 1.00000
  P2 P 0.75075 0.75075 0.24717 1.00000
  P3 P 0.75062 0.75062 0.75062 1.00000
  P4 P 0.24717 0.75075 0.75075 1.00000
  P5 P 0.75283 0.24925 0.24925 1.00000
  P6 P 0.24938 0.24938 0.24938 1.00000
  P7 P 0.24925 0.24925 0.75283 1.00000
  P8 P 0.24925 0.75283 0.24925 1.00000
获取直接链接