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Pm4BiO10

Alexandria ALEX

Alex-ID: agm005994949 · 空间群: I4/m (#87)

基础信息

化学式
Pm4BiO10
Alex-ID
agm005994949
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
214.95
ų
晶胞参数 a
5.6631
Å
晶胞参数 b
6.7803
Å
晶胞参数 c
6.7803
Å
α 角
79.96
°
β 角
65.32
°
γ 角
65.32
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4BiO10
Pm
4.00 · 26.7%
Bi
1.00 · 6.7%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.1916
eV/atom
形成能
-2.7901
eV/atom
校正后总能量
-114.3176
eV
原始总能量
-107.2947
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
12.4863
总磁矩
3.0793
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

PmBiO4 PmO2

计算时间

2023-08-08 10:14:40.955825

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: agm005994949).

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 agm005994949
data_agm005994949
_cell_length_a     5.66314
_cell_length_b     6.78035
_cell_length_c     6.78035
_cell_angle_alpha  79.95617
_cell_angle_beta   65.31595
_cell_angle_gamma  65.31595
_cell_volume       214.94637
_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 0.40284 0.79377 0.40055 1.00000
  Pm2 Pm 0.80339 0.59945 0.79377 1.00000
  Pm3 Pm 0.19661 0.40055 0.20623 1.00000
  Pm4 Pm 0.59716 0.20623 0.59945 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.66541 0.28694 0.91067 1.00000
  O3 O 0.04766 0.08933 0.28694 1.00000
  O4 O 0.42392 0.91067 0.71306 1.00000
  O5 O 0.86302 0.71306 0.08933 1.00000
  O6 O 0.33459 0.71306 0.08933 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13698 0.28694 0.91067 1.00000
  O9 O 0.57608 0.08933 0.28694 1.00000
  O10 O 0.95234 0.91067 0.71306 1.00000
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