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La3Zr4NpO14

Alexandria ALEX

Alex-ID: agm020833232 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La3Zr4NpO14
Alex-ID
agm020833232
元素数
4
位点数
22
空间群
R-3m (#166)
晶系
trigonal
体积
319.80
ų
晶胞参数 a
7.6765
Å
晶胞参数 b
7.6765
Å
晶胞参数 c
7.6765
Å
α 角
59.99
°
β 角
59.99
°
γ 角
59.99
°

组成

元素组成（原子分数）
组成信息
化学式
La3Zr4NpO14
La
3.00 · 13.6%
Zr
4.00 · 18.2%
Np
1.00 · 4.5%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0237
eV/atom
形成能
-3.8009
eV/atom
校正后总能量
-214.9501
eV
原始总能量
-205.1180
eV

电子结构

间接带隙
0.0783
eV
直接带隙
0.1530
eV
费米能级态密度
7.0046
总磁矩
4.0002
μB

其他信息

原型 ID

AB3C4D14_3_spg166

分解产物

La2Zr2O7 ZrO2 Np7O12 Np

计算时间

2024-12-07 16:04:07.077365

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: agm020833232).

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 agm020833232
data_agm020833232
_cell_length_a     7.67645
_cell_length_b     7.67645
_cell_length_c     7.67645
_cell_angle_alpha  59.99084
_cell_angle_beta   59.99084
_cell_angle_gamma  59.99084
_cell_volume       319.79853
_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
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.50000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  O1 O 0.37851 0.37851 0.37851 1.00000
  O2 O 0.62149 0.62149 0.62149 1.00000
  O3 O 0.33403 0.91393 0.33403 1.00000
  O4 O 0.91616 0.33389 0.91616 1.00000
  O5 O 0.33403 0.33403 0.91393 1.00000
  O6 O 0.91616 0.91616 0.33389 1.00000
  O7 O 0.33389 0.91616 0.91616 1.00000
  O8 O 0.91393 0.33403 0.33403 1.00000
  O9 O 0.66597 0.08607 0.66597 1.00000
  O10 O 0.08384 0.66611 0.08384 1.00000
  O11 O 0.66597 0.66597 0.08607 1.00000
  O12 O 0.08384 0.08384 0.66611 1.00000
  O13 O 0.66611 0.08384 0.08384 1.00000
  O14 O 0.08607 0.66597 0.66597 1.00000
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