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Ba6As2NCl

Alexandria ALEX

Alex-ID: agm004971237 · 空间群: P2_1/c (#14)

基础信息

化学式
Ba6As2NCl
Alex-ID
agm004971237
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
720.88
ų
晶胞参数 a
7.5072
Å
晶胞参数 b
8.7133
Å
晶胞参数 c
11.0223
Å
α 角
90.00
°
β 角
88.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba6As2NCl
Ba
12.00 · 60.0%
As
4.00 · 20.0%
N
2.00 · 10.0%
Cl
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0531
eV/atom
形成能
-1.1191
eV/atom
校正后总能量
-82.4648
eV
原始总能量
-82.4648
eV

电子结构

间接带隙
0.0145
eV
直接带隙
0.0464
eV
费米能级态密度
6.7781
总磁矩
3.7998
μB

其他信息

原型 ID

ABC2D6_406_spg14

分解产物

Ba8As5Cl Ba3N Ba2AsCl Ba2N

计算时间

2022-07-29 02:41:51.679890

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: agm004971237).

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 agm004971237
data_agm004971237
_cell_length_a     7.50720
_cell_length_b     8.71325
_cell_length_c     11.02235
_cell_angle_alpha  90.00000
_cell_angle_beta   88.95987
_cell_angle_gamma  90.00000
_cell_volume       720.87593
_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 0.30564 0.66284 0.06591 1.00000
  Ba2 Ba 0.80564 0.83716 0.56591 1.00000
  Ba3 Ba 0.69436 0.33716 0.93409 1.00000
  Ba4 Ba 0.19436 0.16284 0.43409 1.00000
  Ba5 Ba 0.34737 0.71090 0.43650 1.00000
  Ba6 Ba 0.84737 0.78910 0.93650 1.00000
  Ba7 Ba 0.65263 0.28910 0.56350 1.00000
  Ba8 Ba 0.15263 0.21090 0.06350 1.00000
  Ba9 Ba 0.86462 0.53831 0.23128 1.00000
  Ba10 Ba 0.36462 0.96169 0.73128 1.00000
  Ba11 Ba 0.13538 0.46169 0.76872 1.00000
  Ba12 Ba 0.63538 0.03831 0.26872 1.00000
  As1 As 0.05767 0.88805 0.24795 1.00000
  As2 As 0.55767 0.61195 0.74795 1.00000
  As3 As 0.94233 0.11195 0.75205 1.00000
  As4 As 0.44233 0.38805 0.25205 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.50000 1.00000
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