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BaPa2NbN5

Alexandria ALEX

Alex-ID: agm005177002 · 空间群: I4/mcm (#140)

基础信息

化学式
BaPa2NbN5
Alex-ID
agm005177002
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
274.07
ų
晶胞参数 a
6.8111
Å
晶胞参数 b
6.8111
Å
晶胞参数 c
7.6221
Å
α 角
116.54
°
β 角
116.54
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaPa2NbN5
Ba
2.00 · 11.1%
Pa
4.00 · 22.2%
Nb
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2106
eV/atom
形成能
-1.4249
eV/atom
校正后总能量
-167.1521
eV
原始总能量
-167.1521
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
11.6637
总磁矩
0.0019
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

Ba(PaN2)2 NbN

计算时间

2023-01-16 20:12:13.728373

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: agm005177002).

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 agm005177002
data_agm005177002
_cell_length_a     6.81109
_cell_length_b     6.81109
_cell_length_c     7.62213
_cell_angle_alpha  116.53836
_cell_angle_beta   116.53836
_cell_angle_gamma  90.00000
_cell_volume       274.06529
_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 0.17979 0.32021 0.00000 1.00000
  Pa2 Pa 0.67979 0.17979 0.00000 1.00000
  Pa3 Pa 0.32021 0.82021 1.00000 1.00000
  Pa4 Pa 0.82021 0.67979 0.00000 1.00000
  Nb1 Nb 0.25000 0.75000 0.50000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  N1 N 0.98296 0.48296 0.25618 1.00000
  N2 N 0.72678 0.22678 0.74382 1.00000
  N3 N 0.01704 0.51704 0.74382 1.00000
  N4 N 0.22678 0.01704 0.74382 1.00000
  N5 N 0.51704 0.72678 0.74382 1.00000
  N6 N 0.77322 0.98296 0.25618 1.00000
  N7 N 0.48296 0.27322 0.25618 1.00000
  N8 N 0.27322 0.77322 0.25618 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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