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Pm2NpCrO8

Alexandria ALEX

Alex-ID: agm004906715 · 空间群: P-1 (#2)

基础信息

化学式
Pm2NpCrO8
Alex-ID
agm004906715
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
164.73
ų
晶胞参数 a
4.1225
Å
晶胞参数 b
5.3556
Å
晶胞参数 c
7.5870
Å
α 角
96.58
°
β 角
88.02
°
γ 角
98.07
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2NpCrO8
Pm
2.00 · 16.7%
Np
1.00 · 8.3%
Cr
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1718
eV/atom
形成能
-3.1426
eV/atom
校正后总能量
-109.4420
eV
原始总能量
-101.8107
eV

电子结构

间接带隙
0.3570
eV
直接带隙
0.3701
eV
费米能级态密度
0.1499
总磁矩
3.0505
μB

其他信息

原型 ID

ABC2D8_524_spg2

分解产物

PmCrO3 PmNpO5

计算时间

2023-01-06 07:13:56.638245

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: agm004906715).

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 agm004906715
data_agm004906715
_cell_length_a     4.12254
_cell_length_b     5.35558
_cell_length_c     7.58696
_cell_angle_alpha  96.58130
_cell_angle_beta   88.02313
_cell_angle_gamma  98.06948
_cell_volume       164.72919
_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 0.51669 0.46150 0.73862 1.00000
  Pm2 Pm 0.48331 0.53850 0.26138 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  O1 O 0.04449 0.80941 0.25126 1.00000
  O2 O 0.57216 0.77670 0.01167 1.00000
  O3 O 0.93136 0.27351 0.18448 1.00000
  O4 O 0.95551 0.19059 0.74874 1.00000
  O5 O 0.42784 0.22330 0.98833 1.00000
  O6 O 0.06864 0.72649 0.81552 1.00000
  O7 O 0.63407 0.75659 0.53218 1.00000
  O8 O 0.36593 0.24341 0.46782 1.00000
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