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BaPa2ZnN5

Alexandria ALEX

Alex-ID: agm005176748 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
BaPa2ZnN5
Alex-ID
agm005176748
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
264.03
ų
晶胞参数 a
6.7021
Å
晶胞参数 b
6.7021
Å
晶胞参数 c
7.5505
Å
α 角
116.35
°
β 角
116.35
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaPa2ZnN5
Ba
2.00 · 11.1%
Pa
4.00 · 22.2%
Zn
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1936
eV/atom
形成能
-1.2077
eV/atom
校正后总能量
-145.6593
eV
原始总能量
-145.6593
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0140
eV
费米能级态密度
10.6082
总磁矩
0.1657
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

Ba(PaN2)2 Ba4Zn51 Pa7N12 BaN2

计算时间

2023-01-17 01:29:35.553858

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: agm005176748).

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 agm005176748
data_agm005176748
_cell_length_a     6.70206
_cell_length_b     6.70206
_cell_length_c     7.55047
_cell_angle_alpha  116.34768
_cell_angle_beta   116.34768
_cell_angle_gamma  90.00000
_cell_volume       264.02558
_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
  Ba1 Ba 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.17557 0.32443 0.00000 1.00000
  Pa2 Pa 0.67557 0.17557 0.00000 1.00000
  Pa3 Pa 0.32443 0.82443 1.00000 1.00000
  Pa4 Pa 0.82443 0.67557 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  N1 N 0.97412 0.47412 0.24156 1.00000
  N2 N 0.73256 0.23256 0.75844 1.00000
  N3 N 0.02588 0.52588 0.75844 1.00000
  N4 N 0.23256 0.02588 0.75844 1.00000
  N5 N 0.52588 0.73256 0.75844 1.00000
  N6 N 0.76744 0.97412 0.24156 1.00000
  N7 N 0.47412 0.26744 0.24156 1.00000
  N8 N 0.26744 0.76744 0.24156 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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