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PrNd2NpO8

Alexandria ALEX

Alex-ID: agm004906962 · 空间群: P2/m (#10)

基础信息

化学式
PrNd2NpO8
Alex-ID
agm004906962
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
171.12
ų
晶胞参数 a
4.0134
Å
晶胞参数 b
5.5847
Å
晶胞参数 c
7.6619
Å
α 角
90.00
°
β 角
90.00
°
γ 角
94.84
°

组成

元素组成(原子分数)
组成信息
化学式
PrNd2NpO8
Pr
1.00 · 8.3%
Nd
2.00 · 16.7%
Np
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0266
eV/atom
形成能
-3.5706
eV/atom
校正后总能量
-109.7819
eV
原始总能量
-104.1635
eV

电子结构

间接带隙
0.3561
eV
直接带隙
0.6755
eV
费米能级态密度
0.3489
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_357_spg10

分解产物

Nd6NpO12 PrNpO5 PrO2

计算时间

2023-01-05 22:52:01.934359

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: agm004906962).

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 agm004906962
data_agm004906962
_cell_length_a     4.01344
_cell_length_b     5.58473
_cell_length_c     7.66193
_cell_angle_alpha  90.00184
_cell_angle_beta   89.99909
_cell_angle_gamma  94.83762
_cell_volume       171.12229
_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 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50001 0.49997 0.74484 1.00000
  Nd2 Nd 0.49999 0.50003 0.25516 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.03523 0.76809 0.21417 1.00000
  O2 O 0.56025 0.78592 0.00001 1.00000
  O3 O 0.96473 0.23184 0.21414 1.00000
  O4 O 0.96477 0.23191 0.78583 1.00000
  O5 O 0.43975 0.21408 0.99999 1.00000
  O6 O 0.03527 0.76816 0.78586 1.00000
  O7 O 0.49215 0.74475 0.50002 1.00000
  O8 O 0.50785 0.25525 0.49998 1.00000
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