导航

HEAS Data Platform · 材料科学计算数据库

Na2GeBO5

Alexandria ALEX

Alex-ID: agm005149170 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Na2GeBO5
Alex-ID
agm005149170
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
204.53
ų
晶胞参数 a
2.7169
Å
晶胞参数 b
7.3533
Å
晶胞参数 c
10.4168
Å
α 角
90.00
°
β 角
90.00
°
γ 角
100.65
°

组成

元素组成(原子分数)
组成信息
化学式
Na2GeBO5
Na
4.00 · 22.2%
Ge
2.00 · 11.1%
B
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2164
eV/atom
形成能
-2.0598
eV/atom
校正后总能量
-114.5249
eV
原始总能量
-107.5020
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
1.3060
总磁矩
2.0223
μB

其他信息

原型 ID

ABC2D5_292_spg36

分解产物

NaO4 Na4Ge9O20 Na2GeO3 Na3B7O12

计算时间

2023-01-21 03:09:55.226324

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: agm005149170).

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 agm005149170
data_agm005149170
_cell_length_a     2.71693
_cell_length_b     7.35330
_cell_length_c     10.41678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.64611
_cell_volume       204.52871
_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 0.87543 0.75085 0.82785 1.00000
  Na2 Na 0.08393 0.16785 0.64490 1.00000
  Na3 Na 0.12457 0.24915 0.32785 1.00000
  Na4 Na 0.91607 0.83215 0.14490 1.00000
  Ge1 Ge 0.79292 0.58584 0.54129 1.00000
  Ge2 Ge 0.20708 0.41416 0.04129 1.00000
  B1 B 0.56083 0.12166 0.92482 1.00000
  B2 B 0.43917 0.87834 0.42482 1.00000
  O1 O 0.32824 0.65648 0.00636 1.00000
  O2 O 0.66670 0.33340 0.92010 1.00000
  O3 O 0.51548 0.03097 0.80444 1.00000
  O4 O 0.30821 0.61641 0.65964 1.00000
  O5 O 0.96191 0.92381 0.49457 1.00000
  O6 O 0.67176 0.34352 0.50636 1.00000
  O7 O 0.33330 0.66660 0.42010 1.00000
  O8 O 0.48452 0.96903 0.30444 1.00000
  O9 O 0.69179 0.38359 0.15964 1.00000
  O10 O 0.03809 0.07619 0.99457 1.00000
获取直接链接