La2PrN3

Alexandria ALEX

Alex-ID: agm018708266 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

La2PrN3

Alex-ID

agm018708266

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

442.00

Å³

晶胞参数 a

5.2628

晶胞参数 b

7.4831

晶胞参数 c

11.2235

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

La2PrN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0088

eV/atom

形成能

-1.4934

eV/atom

校正后总能量

-189.8259

原始总能量

-189.8259

电子结构

间接带隙

0.2776

直接带隙

0.3537

费米能级态密度

0.3156

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_1851_spg62

分解产物

LaPr4N5 LaN

计算时间

2024-11-02 05:33:06.782395

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: agm018708266).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm018708266
data_agm018708266
_cell_length_a     5.26278
_cell_length_b     7.48307
_cell_length_c     11.22349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.00118
_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 0.75000 0.87302 0.75078 1.00000
  La2 La 0.75000 0.37302 0.74922 1.00000
  La3 La 0.75000 0.87057 0.41649 1.00000
  La4 La 0.75000 0.37057 0.08351 1.00000
  La5 La 0.25000 0.62943 0.91649 1.00000
  La6 La 0.25000 0.12943 0.58351 1.00000
  La7 La 0.25000 0.62698 0.25078 1.00000
  La8 La 0.25000 0.12698 0.24922 1.00000
  Pr1 Pr 0.75000 0.87337 0.08251 1.00000
  Pr2 Pr 0.75000 0.37337 0.41749 1.00000
  Pr3 Pr 0.25000 0.62663 0.58251 1.00000
  Pr4 Pr 0.25000 0.12663 0.91749 1.00000
  N1 N 0.75000 0.63238 0.58227 1.00000
  N2 N 0.75000 0.13238 0.91773 1.00000
  N3 N 0.75000 0.64203 0.91740 1.00000
  N4 N 0.75000 0.14203 0.58260 1.00000
  N5 N 0.75000 0.63878 0.25094 1.00000
  N6 N 0.75000 0.13878 0.24906 1.00000
  N7 N 0.25000 0.86122 0.75094 1.00000
  N8 N 0.25000 0.36122 0.74906 1.00000
  N9 N 0.25000 0.85797 0.41740 1.00000
  N10 N 0.25000 0.35797 0.08260 1.00000
  N11 N 0.25000 0.86762 0.08227 1.00000
  N12 N 0.25000 0.36762 0.41773 1.00000

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