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SrPaN2F

Alexandria ALEX

Alex-ID: agm005014690 · 空间群: Cmcm (#63)

基础信息

化学式
SrPaN2F
Alex-ID
agm005014690
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
157.70
ų
晶胞参数 a
3.3513
Å
晶胞参数 b
6.4472
Å
晶胞参数 c
7.5585
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.06
°

组成

元素组成(原子分数)
组成信息
化学式
SrPaN2F
Sr
2.00 · 20.0%
Pa
2.00 · 20.0%
N
4.00 · 40.0%
F
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.5008
eV/atom
形成能
-2.0200
eV/atom
校正后总能量
-77.2276
eV
原始总能量
-77.2276
eV

电子结构

间接带隙
0.3985
eV
直接带隙
0.3985
eV
费米能级态密度
0.0927
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1847_spg63

分解产物

Sr(PaN2)2 SrF2

计算时间

2022-07-04 17:21:18.606548

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: agm005014690).

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 agm005014690
data_agm005014690
_cell_length_a     3.35126
_cell_length_b     6.44720
_cell_length_c     7.55846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.06413
_cell_volume       157.69783
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.23219 0.46438 0.75000 1.00000
  Pa2 Pa 0.76781 0.53562 0.25000 1.00000
  N1 N 0.66089 0.32179 0.57566 1.00000
  N2 N 0.33911 0.67821 0.42434 1.00000
  N3 N 0.33911 0.67821 0.07566 1.00000
  N4 N 0.66089 0.32179 0.92434 1.00000
  F1 F 0.88572 0.77144 0.75000 1.00000
  F2 F 0.11428 0.22856 0.25000 1.00000
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