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BaBrN2

Alexandria ALEX

Alex-ID: agm005709592 · 空间群: Cmcm (#63)

基础信息

化学式
BaBrN2
Alex-ID
agm005709592
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
234.73
ų
晶胞参数 a
10.9270
Å
晶胞参数 b
4.6283
Å
晶胞参数 c
5.6258
Å
α 角
65.62
°
β 角
79.93
°
γ 角
64.93
°

组成

元素组成(原子分数)
组成信息
化学式
BaBrN2
Ba
2.00 · 25.0%
Br
2.00 · 25.0%
N
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1502
eV/atom
形成能
-1.0527
eV/atom
校正后总能量
-47.4226
eV
原始总能量
-47.4226
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0385
eV
费米能级态密度
3.3334
总磁矩
1.8554
μB

其他信息

原型 ID

ABC2_9302_spg63

分解产物

BaN4 BaBr2

计算时间

2023-07-14 16:53:08.112245

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: agm005709592).

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 agm005709592
data_agm005709592
_cell_length_a     10.92702
_cell_length_b     4.62828
_cell_length_c     5.62575
_cell_angle_alpha  65.61667
_cell_angle_beta   79.92697
_cell_angle_gamma  64.93175
_cell_volume       234.72612
_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 0.24999 0.71031 0.57840 1.00000
  Ba2 Ba 0.75001 0.28969 0.42160 1.00000
  Br1 Br 0.00000 0.50000 0.50000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  N1 N 0.74988 0.88701 0.97380 1.00000
  N2 N 0.25012 0.11299 0.02620 1.00000
  N3 N 0.75020 0.14180 0.97379 1.00000
  N4 N 0.24980 0.85820 0.02621 1.00000
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