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EuGa2B2O7

Alexandria ALEX

Alex-ID: agm002199718 · 空间群: R32 (#155)

基础信息

化学式
EuGa2B2O7
Alex-ID
agm002199718
元素数
4
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
179.96
ų
晶胞参数 a
4.9775
Å
晶胞参数 b
4.9775
Å
晶胞参数 c
8.8664
Å
α 角
73.69
°
β 角
73.69
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
EuGa2B2O7
Eu
1.00 · 8.3%
B
2.00 · 16.7%
O
7.00 · 58.3%
Ga
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0100
eV/atom
形成能
-2.7281
eV/atom
校正后总能量
-97.1320
eV
原始总能量
-92.2160
eV

电子结构

间接带隙
0.0002
eV
直接带隙
0.0226
eV
费米能级态密度
0.2864
总磁矩
6.9927
μB

其他信息

原型 ID

AB2C2D7_6_spg155

分解产物

Eu(BO2)2 Ga2O3

计算时间

2018-07-17 06:35:40

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: agm002199718).

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 agm002199718
data_agm002199718
_cell_length_a     4.97751
_cell_length_b     4.97751
_cell_length_c     8.86636
_cell_angle_alpha  73.68825
_cell_angle_beta   73.68825
_cell_angle_gamma  60.00435
_cell_volume       179.96451
_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
  Eu1 Eu 0.99986 0.00014 0.00000 1.00000
  B1 B 0.26601 0.26654 0.20140 1.00000
  B2 B 0.73346 0.73399 0.79860 1.00000
  O1 O 0.47169 0.69748 0.80580 1.00000
  O2 O 0.69670 0.02490 0.80624 1.00000
  O3 O 0.02453 0.47227 0.80560 1.00000
  O4 O 0.50257 0.49743 0.50000 1.00000
  O5 O 0.52773 0.97547 0.19440 1.00000
  O6 O 0.97510 0.30330 0.19376 1.00000
  O7 O 0.30252 0.52831 0.19420 1.00000
  Ga1 Ga 0.43006 0.43023 0.70937 1.00000
  Ga2 Ga 0.56977 0.56994 0.29063 1.00000
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