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LuAl2B2O7

Alexandria ALEX

Alex-ID: agm002199708 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
LuAl2B2O7
Alex-ID
agm002199708
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
155.66
ų
晶胞参数 a
4.6859
Å
晶胞参数 b
4.6859
Å
晶胞参数 c
8.4236
Å
α 角
76.36
°
β 角
76.36
°
γ 角
61.04
°

组成

元素组成（原子分数）
组成信息
化学式
LuAl2B2O7
B
2.00 · 16.7%
Lu
1.00 · 8.3%
Al
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2518
eV/atom
形成能
-3.0887
eV/atom
校正后总能量
-97.1382
eV
原始总能量
-92.2222
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1395
eV
费米能级态密度
1.6972
总磁矩
-0.6456
μB

其他信息

原型 ID

AB2C2D7_6_spg155

分解产物

Al5BO9 Al4B2O9 LuBO3 B6O

计算时间

2023-03-24 07:54:19.200345

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: agm002199708).

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 agm002199708
data_agm002199708
_cell_length_a     4.68590
_cell_length_b     4.68590
_cell_length_c     8.42360
_cell_angle_alpha  76.36342
_cell_angle_beta   76.36342
_cell_angle_gamma  61.04088
_cell_volume       155.65704
_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
  B1 B 0.26978 0.26597 0.19365 1.00000
  B2 B 0.73403 0.73022 0.80635 1.00000
  Lu1 Lu 0.00887 0.99113 1.00000 1.00000
  Al1 Al 0.42343 0.42876 0.70729 1.00000
  Al2 Al 0.57124 0.57657 0.29271 1.00000
  O1 O 0.44102 0.71084 0.81757 1.00000
  O2 O 0.73306 0.03321 0.78838 1.00000
  O3 O 0.02746 0.44023 0.79785 1.00000
  O4 O 0.47539 0.52461 0.50000 1.00000
  O5 O 0.55977 0.97254 0.20215 1.00000
  O6 O 0.96679 0.26694 0.21162 1.00000
  O7 O 0.28916 0.55898 0.18243 1.00000
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