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NaBeV

Alexandria ALEX

Alex-ID: agm003045455 · 空间群: P1 (#1)

基础信息

化学式
NaBeV
Alex-ID
agm003045455
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
108.22
ų
晶胞参数 a
4.0372
Å
晶胞参数 b
5.7032
Å
晶胞参数 c
4.8857
Å
α 角
80.69
°
β 角
95.49
°
γ 角
79.44
°

组成

元素组成(原子分数)
组成信息
化学式
NaBeV
Na
2.00 · 33.3%
V
2.00 · 33.3%
Be
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.6852
eV/atom
形成能
0.5704
eV/atom
校正后总能量
-24.9052
eV
原始总能量
-24.9052
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0913
eV
费米能级态密度
3.7420
总磁矩
0.0001
μB

其他信息

原型 ID

ABC_1475_spg1

分解产物

Na Be2V V

计算时间

2020-06-24 05:09:14

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: agm003045455).

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 agm003045455
data_agm003045455
_cell_length_a     4.03722
_cell_length_b     5.70324
_cell_length_c     4.88573
_cell_angle_alpha  80.68574
_cell_angle_beta   95.49137
_cell_angle_gamma  79.44069
_cell_volume       108.21699
_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 0.51843 0.90294 0.89074 1.00000
  Na2 Na 0.99695 0.92545 0.39914 1.00000
  V1 V 0.29693 0.40368 0.11739 1.00000
  V2 V 0.91331 0.38558 0.88284 1.00000
  Be1 Be 0.36127 0.44116 0.61064 1.00000
  Be2 Be 0.81916 0.44991 0.36978 1.00000
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