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Pr2SmNpO8

Alexandria ALEX

Alex-ID: agm004907008 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Pr2SmNpO8
Alex-ID
agm004907008
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
170.44
ų
晶胞参数 a
3.9921
Å
晶胞参数 b
5.6001
Å
晶胞参数 c
7.6502
Å
α 角
90.00
°
β 角
90.00
°
γ 角
94.77
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2SmNpO8
Pr
2.00 · 16.7%
Sm
1.00 · 8.3%
Np
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0349
eV/atom
形成能
-3.5683
eV/atom
校正后总能量
-109.7168
eV
原始总能量
-104.0985
eV

电子结构

间接带隙
0.3958
eV
直接带隙
0.7049
eV
费米能级态密度
0.1933
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_357_spg10

分解产物

Sm6NpO12 PrO2 PrNpO5 Pr6NpO12

计算时间

2023-01-05 22:54:12.235948

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: agm004907008).

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 agm004907008
data_agm004907008
_cell_length_a     3.99205
_cell_length_b     5.60012
_cell_length_c     7.65022
_cell_angle_alpha  90.00175
_cell_angle_beta   89.99944
_cell_angle_gamma  94.77122
_cell_volume       170.43535
_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
  Pr1 Pr 0.50001 0.49998 0.74405 1.00000
  Pr2 Pr 0.49999 0.50002 0.25595 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.03537 0.77143 0.21686 1.00000
  O2 O 0.55999 0.78691 0.00000 1.00000
  O3 O 0.96461 0.22853 0.21684 1.00000
  O4 O 0.96463 0.22857 0.78314 1.00000
  O5 O 0.44001 0.21309 1.00000 1.00000
  O6 O 0.03539 0.77147 0.78316 1.00000
  O7 O 0.49884 0.75080 0.50002 1.00000
  O8 O 0.50116 0.24920 0.49998 1.00000
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