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Pm4ReO10

Alexandria ALEX

Alex-ID: agm005994772 · 空间群: I4/m (#87)

基础信息

化学式
Pm4ReO10
Alex-ID
agm005994772
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
199.87
ų
晶胞参数 a
5.5004
Å
晶胞参数 b
6.6258
Å
晶胞参数 c
6.6258
Å
α 角
80.08
°
β 角
65.48
°
γ 角
65.48
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4ReO10
Pm
4.00 · 26.7%
Re
1.00 · 6.7%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.2539
eV/atom
形成能
-2.9845
eV/atom
校正后总能量
-125.8004
eV
原始总能量
-118.7774
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
9.4983
总磁矩
0.5994
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Pm(ReO4)3 Pm2O3 PmO2

计算时间

2023-08-08 10:33:07.547843

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: agm005994772).

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 agm005994772
data_agm005994772
_cell_length_a     5.50040
_cell_length_b     6.62578
_cell_length_c     6.62578
_cell_angle_alpha  80.07914
_cell_angle_beta   65.47593
_cell_angle_gamma  65.47593
_cell_volume       199.86986
_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 0.40095 0.79534 0.40276 1.00000
  Pm2 Pm 0.80371 0.59724 0.79534 1.00000
  Pm3 Pm 0.19629 0.40276 0.20466 1.00000
  Pm4 Pm 0.59905 0.20466 0.59724 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.68848 0.26817 0.91819 1.00000
  O3 O 0.04336 0.08181 0.26817 1.00000
  O4 O 0.39334 0.91819 0.73183 1.00000
  O5 O 0.87483 0.73183 0.08181 1.00000
  O6 O 0.31152 0.73183 0.08181 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.12517 0.26817 0.91819 1.00000
  O9 O 0.60666 0.08181 0.26817 1.00000
  O10 O 0.95664 0.91819 0.73183 1.00000
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