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NaBeCl3

Alexandria ALEX

Alex-ID: agm070970532 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
NaBeCl3
Alex-ID
agm070970532
元素数
3
位点数
20
空间群
P4_332 (#212)
晶系
cubic
体积
809.84
ų
晶胞参数 a
9.3211
Å
晶胞参数 b
9.3211
Å
晶胞参数 c
9.3211
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NaBeCl3
Na
4.00 · 20.0%
Be
4.00 · 20.0%
Cl
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0447
eV/atom
形成能
-1.9073
eV/atom
校正后总能量
-73.3741
eV
原始总能量
-73.3741
eV

电子结构

间接带隙
5.7325
eV
直接带隙
5.8077
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4797_spg198

分解产物

Na2BeCl4 BeCl2

计算时间

2024-08-05 17:18:10.539201

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: agm070970532).

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 agm070970532
data_agm070970532
_cell_length_a     9.32110
_cell_length_b     9.32110
_cell_length_c     9.32110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       809.84364
_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
  Na1 Na 0.12500 0.12500 0.12500 1.00000
  Na2 Na 0.37500 0.87500 0.62500 1.00000
  Na3 Na 0.87500 0.62500 0.37500 1.00000
  Na4 Na 0.62500 0.37500 0.87500 1.00000
  Be1 Be 0.62500 0.62500 0.62500 1.00000
  Be2 Be 0.87500 0.37500 0.12500 1.00000
  Be3 Be 0.37500 0.12500 0.87500 1.00000
  Be4 Be 0.12500 0.87500 0.37500 1.00000
  Cl1 Cl 0.62500 0.77069 0.47931 1.00000
  Cl2 Cl 0.87500 0.22931 0.97931 1.00000
  Cl3 Cl 0.37500 0.27069 0.02069 1.00000
  Cl4 Cl 0.12500 0.72931 0.52069 1.00000
  Cl5 Cl 0.47931 0.62500 0.77069 1.00000
  Cl6 Cl 0.97931 0.87500 0.22931 1.00000
  Cl7 Cl 0.02069 0.37500 0.27069 1.00000
  Cl8 Cl 0.52069 0.12500 0.72931 1.00000
  Cl9 Cl 0.77069 0.47931 0.62500 1.00000
  Cl10 Cl 0.22931 0.97931 0.87500 1.00000
  Cl11 Cl 0.27069 0.02069 0.37500 1.00000
  Cl12 Cl 0.72931 0.52069 0.12500 1.00000
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