导航

HEAS Data Platform · 材料科学计算数据库

ScBe2GeO6

Alexandria ALEX

Alex-ID: agm004974151 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
ScBe2GeO6
Alex-ID
agm004974151
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
206.93
ų
晶胞参数 a
5.4915
Å
晶胞参数 b
6.4900
Å
晶胞参数 c
6.4900
Å
α 角
82.97
°
β 角
71.07
°
γ 角
71.07
°

组成

元素组成（原子分数）
组成信息
化学式
ScBe2GeO6
Sc
2.00 · 10.0%
Be
4.00 · 20.0%
Ge
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1758
eV/atom
形成能
-2.7277
eV/atom
校正后总能量
-150.8548
eV
原始总能量
-142.4273
eV

电子结构

间接带隙
0.5685
eV
直接带隙
0.6043
eV
费米能级态密度
-0.3750
总磁矩
2.0467
μB

其他信息

原型 ID

ABC2D6_429_spg15

分解产物

ScO5 Be2GeO4 Sc2GeO5 BeO

计算时间

2022-07-21 11:17:37.381713

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: agm004974151).

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 agm004974151
data_agm004974151
_cell_length_a     5.49154
_cell_length_b     6.49001
_cell_length_c     6.49001
_cell_angle_alpha  82.96613
_cell_angle_beta   71.07421
_cell_angle_gamma  71.07421
_cell_volume       206.93395
_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
  Sc1 Sc 0.25000 0.89540 0.10460 1.00000
  Sc2 Sc 0.75000 0.10460 0.89540 1.00000
  Be1 Be 0.35011 0.76790 0.61845 1.00000
  Be2 Be 0.14989 0.38155 0.23210 1.00000
  Be3 Be 0.64989 0.23210 0.38155 1.00000
  Be4 Be 0.85011 0.61845 0.76790 1.00000
  Ge1 Ge 0.25000 0.26339 0.73661 1.00000
  Ge2 Ge 0.75000 0.73661 0.26339 1.00000
  O1 O 0.19139 0.97276 0.78427 1.00000
  O2 O 0.30861 0.21573 0.02724 1.00000
  O3 O 0.80861 0.02724 0.21573 1.00000
  O4 O 0.69139 0.78427 0.97276 1.00000
  O5 O 0.37859 0.84066 0.36904 1.00000
  O6 O 0.12141 0.63096 0.15934 1.00000
  O7 O 0.62141 0.15934 0.63096 1.00000
  O8 O 0.87859 0.36904 0.84066 1.00000
  O9 O 0.19190 0.58078 0.69276 1.00000
  O10 O 0.30810 0.30724 0.41922 1.00000
  O11 O 0.80810 0.41922 0.30724 1.00000
  O12 O 0.69190 0.69276 0.58078 1.00000
获取直接链接