Y2BeGaBO7

Alexandria ALEX

Alex-ID: agm010910568 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Y2BeGaBO7

Alex-ID

agm010910568

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

265.73

Å³

晶胞参数 a

7.4507

晶胞参数 b

4.7707

晶胞参数 c

7.4758

α 角

89.67

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y2BeGaBO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0068

eV/atom

形成能

-3.3023

eV/atom

校正后总能量

-201.3894

原始总能量

-191.5573

电子结构

间接带隙

4.8293

直接带隙

4.8293

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E7_21_spg4

分解产物

YBO3 Y3Ga5O12 BeO Y2O3

计算时间

2024-05-03 13:56:02.586361

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: agm010910568).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010910568
data_agm010910568
_cell_length_a     7.45067
_cell_length_b     4.77074
_cell_length_c     7.47584
_cell_angle_alpha  89.66721
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.72581
_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
  Y1 Y 0.66163 0.99069 0.42450 1.00000
  Y2 Y 0.16163 0.00931 0.57550 1.00000
  Y3 Y 0.33510 0.00106 0.09636 1.00000
  Y4 Y 0.83510 0.99894 0.90364 1.00000
  Be1 Be 0.86649 0.55425 0.61537 1.00000
  Be2 Be 0.36649 0.44575 0.38463 1.00000
  Ga1 Ga 0.49611 0.49812 0.75542 1.00000
  Ga2 Ga 0.99611 0.50188 0.24458 1.00000
  B1 B 0.13592 0.57327 0.88489 1.00000
  B2 B 0.63592 0.42673 0.11511 1.00000
  O1 O 0.57642 0.27384 0.94292 1.00000
  O2 O 0.07642 0.72616 0.05708 1.00000
  O3 O 0.41936 0.27421 0.57366 1.00000
  O4 O 0.91936 0.72579 0.42634 1.00000
  O5 O 0.67961 0.72540 0.68105 1.00000
  O6 O 0.17961 0.27460 0.31895 1.00000
  O7 O 0.31229 0.72160 0.84084 1.00000
  O8 O 0.81229 0.27840 0.15916 1.00000
  O9 O 0.86059 0.22204 0.61408 1.00000
  O10 O 0.36059 0.77796 0.38592 1.00000
  O11 O 0.14403 0.27158 0.89834 1.00000
  O12 O 0.64403 0.72842 0.10166 1.00000
  O13 O 0.51245 0.31701 0.24969 1.00000
  O14 O 0.01245 0.68299 0.75031 1.00000

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