导航

HEAS Data Platform · 材料科学计算数据库

NaBe2O4

Alexandria ALEX

Alex-ID: agm096537585 · 空间群: Cm (#8)

基础信息

化学式
NaBe2O4
Alex-ID
agm096537585
元素数
3
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
64.12
ų
晶胞参数 a
2.7083
Å
晶胞参数 b
4.6697
Å
晶胞参数 c
5.5592
Å
α 角
109.35
°
β 角
75.99
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
NaBe2O4
Na
1.00 · 14.3%
Be
2.00 · 28.6%
O
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1025
eV/atom
形成能
-2.2006
eV/atom
校正后总能量
-44.0087
eV
原始总能量
-41.1996
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0431
eV
费米能级态密度
3.3413
总磁矩
0.1615
μB

其他信息

原型 ID

AB2C4_44_spg2

分解产物

Na3O4 BeO NaO4

计算时间

2025-04-10 14:20:10

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: agm096537585).

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 agm096537585
data_agm096537585
_cell_length_a     2.70828
_cell_length_b     4.66969
_cell_length_c     5.55922
_cell_angle_alpha  109.34750
_cell_angle_beta   75.98750
_cell_angle_gamma  90.00868
_cell_volume       64.11535
_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 0.49879 0.91639 0.50221 1.00000
  Be1 Be 0.22101 0.13874 0.05739 1.00000
  Be2 Be 0.78105 0.58783 0.93876 1.00000
  O1 O 0.23054 0.78183 0.04027 1.00000
  O2 O 0.04220 0.27012 0.41507 1.00000
  O3 O 0.95476 0.55572 0.59051 1.00000
  O4 O 0.77164 0.24937 0.95577 1.00000
获取直接链接