导航

HEAS Data Platform · 材料科学计算数据库

PmCd2BiO6

Alexandria ALEX

Alex-ID: agm004948874 · 空间群: R3 (#146)

基础信息

化学式
PmCd2BiO6
Alex-ID
agm004948874
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
150.04
ų
晶胞参数 a
5.8149
Å
晶胞参数 b
5.8150
Å
晶胞参数 c
6.1257
Å
α 角
61.67
°
β 角
61.66
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmCd2BiO6
Pm
1.00 · 10.0%
Cd
2.00 · 20.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0196
eV/atom
形成能
-2.0054
eV/atom
校正后总能量
-60.2822
eV
原始总能量
-56.0684
eV

电子结构

间接带隙
0.9016
eV
直接带隙
0.9016
eV
费米能级态密度
-0.1080
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

PmBiO4 Cd7(BiO6)2 Pm3BiO7

计算时间

2022-07-29 11:05:40.248089

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: agm004948874).

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 agm004948874
data_agm004948874
_cell_length_a     5.81486
_cell_length_b     5.81502
_cell_length_c     6.12565
_cell_angle_alpha  61.66509
_cell_angle_beta   61.66423
_cell_angle_gamma  59.99891
_cell_volume       150.03923
_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 0.80965 0.80966 0.57102 1.00000
  Cd1 Cd 0.53390 0.53389 0.39829 1.00000
  Cd2 Cd 0.02819 0.02822 0.91543 1.00000
  Bi1 Bi 0.31780 0.31781 0.04658 1.00000
  O1 O 0.58721 0.20727 0.25490 1.00000
  O2 O 0.20728 0.95062 0.25486 1.00000
  O3 O 0.95062 0.58716 0.25495 1.00000
  O4 O 0.41869 0.68915 0.77307 1.00000
  O5 O 0.68915 0.11908 0.77306 1.00000
  O6 O 0.11910 0.41873 0.77305 1.00000
获取直接链接