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Pm2CrReO8

Alexandria ALEX

Alex-ID: agm004905331 · 空间群: Cmmm (#65)

基础信息

化学式
Pm2CrReO8
Alex-ID
agm004905331
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
169.98
ų
晶胞参数 a
5.0651
Å
晶胞参数 b
5.0583
Å
晶胞参数 c
6.6405
Å
α 角
90.04
°
β 角
89.89
°
γ 角
92.44
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2CrReO8
Pm
2.00 · 16.7%
Cr
1.00 · 8.3%
Re
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2044
eV/atom
形成能
-2.7225
eV/atom
校正后总能量
-103.9081
eV
原始总能量
-96.2768
eV

电子结构

间接带隙
0.5435
eV
直接带隙
0.5435
eV
费米能级态密度
-0.1666
总磁矩
2.9955
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

PmCrO3 Pm(ReO4)3 Pm2O3

计算时间

2023-01-06 07:57:46.284303

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: agm004905331).

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 agm004905331
data_agm004905331
_cell_length_a     5.06510
_cell_length_b     5.05828
_cell_length_c     6.64048
_cell_angle_alpha  90.03932
_cell_angle_beta   89.89116
_cell_angle_gamma  92.43767
_cell_volume       169.97957
_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 0.49663 0.49360 0.74426 1.00000
  Pm2 Pm 0.50337 0.50640 0.25574 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  O1 O 0.16855 0.82635 0.21912 1.00000
  O2 O 0.73083 0.73079 0.99610 1.00000
  O3 O 0.82514 0.17058 0.21762 1.00000
  O4 O 0.83145 0.17365 0.78088 1.00000
  O5 O 0.26917 0.26921 0.00390 1.00000
  O6 O 0.17486 0.82942 0.78238 1.00000
  O7 O 0.72167 0.72217 0.50396 1.00000
  O8 O 0.27833 0.27783 0.49604 1.00000
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