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NaBeV

Alexandria ALEX

Alex-ID: agm003045482 · 空间群: Pmm2 (#25)

基础信息

化学式
NaBeV
Alex-ID
agm003045482
元素数
3
位点数
6
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
100.85
ų
晶胞参数 a
2.7233
Å
晶胞参数 b
3.2247
Å
晶胞参数 c
11.9342
Å
α 角
74.22
°
β 角
89.76
°
γ 角
90.00
°

组成

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

能量与稳定性

凸包上方能量
0.4603
eV/atom
形成能
0.3455
eV/atom
校正后总能量
-26.2549
eV
原始总能量
-26.2549
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
3.8494
总磁矩
0.0028
μB

其他信息

原型 ID

ABC_185_spg129

分解产物

Na Be2V V

计算时间

2020-06-24 05:09:42

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: agm003045482).

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 agm003045482
data_agm003045482
_cell_length_a     2.72333
_cell_length_b     3.22465
_cell_length_c     11.93421
_cell_angle_alpha  74.21975
_cell_angle_beta   89.75542
_cell_angle_gamma  90.00013
_cell_volume       100.85291
_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 0.36565 0.62687 0.37804 1.00000
  Na2 Na 0.85160 0.40768 0.09496 1.00000
  Be1 Be 0.86157 0.74087 0.76207 1.00000
  Be2 Be 0.86677 0.94388 0.56105 1.00000
  V1 V 0.35726 0.13336 0.86865 1.00000
  V2 V 0.36469 0.34581 0.65825 1.00000
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