Gd2B4O9

Alexandria ALEX

Alex-ID: agm005282679 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Gd2B4O9

Alex-ID

agm005282679

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

291.72

Å³

晶胞参数 a

6.2616

晶胞参数 b

6.5480

晶胞参数 c

7.5652

α 角

102.02

β 角

97.01

γ 角

102.43

组成

元素组成（原子分数）

组成信息

化学式

Gd2B4O9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0065

eV/atom

形成能

-3.2634

eV/atom

校正后总能量

-296.8918

原始总能量

-284.2506

电子结构

间接带隙

2.8657

直接带隙

2.8693

费米能级态密度

0.0000

总磁矩

27.9267

μB

其他信息

原型 ID

A2B4C9_12_spg2

分解产物

Gd(BO2)3 GdBO3

计算时间

2023-05-12 15:35:07.676254

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: agm005282679).

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 agm005282679
data_agm005282679
_cell_length_a     6.26164
_cell_length_b     6.54799
_cell_length_c     7.56521
_cell_angle_alpha  102.02143
_cell_angle_beta   97.00680
_cell_angle_gamma  102.42534
_cell_volume       291.72141
_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
  Gd1 Gd 0.45186 0.90933 0.71487 1.00000
  Gd2 Gd 0.54814 0.09067 0.28513 1.00000
  Gd3 Gd 0.11460 0.32310 0.64132 1.00000
  Gd4 Gd 0.88540 0.67690 0.35868 1.00000
  B1 B 0.99380 0.14816 0.18781 1.00000
  B2 B 0.00620 0.85184 0.81219 1.00000
  B3 B 0.37226 0.64332 0.34676 1.00000
  B4 B 0.62774 0.35668 0.65324 1.00000
  B5 B 0.27178 0.66600 0.01805 1.00000
  B6 B 0.72822 0.33400 0.98195 1.00000
  B7 B 0.33799 0.32233 0.07539 1.00000
  B8 B 0.66201 0.67767 0.92461 1.00000
  O1 O 0.57520 0.81449 0.44193 1.00000
  O2 O 0.23934 0.73586 0.20823 1.00000
  O3 O 0.78015 0.40418 0.52504 1.00000
  O4 O 0.21985 0.59582 0.47496 1.00000
  O5 O 0.76066 0.26414 0.79177 1.00000
  O6 O 0.85851 0.28013 0.13999 1.00000
  O7 O 0.54319 0.53590 0.74765 1.00000
  O8 O 0.45681 0.46410 0.25235 1.00000
  O9 O 0.77135 0.56781 0.03954 1.00000
  O10 O 0.22865 0.43219 0.96046 1.00000
  O11 O 0.81387 0.86185 0.87924 1.00000
  O12 O 0.18613 0.13815 0.12076 1.00000
  O13 O 0.06796 0.95402 0.67826 1.00000
  O14 O 0.93204 0.04598 0.32174 1.00000
  O15 O 0.49455 0.21483 0.98432 1.00000
  O16 O 0.50545 0.78517 0.01568 1.00000
  O17 O 0.14149 0.71987 0.86001 1.00000
  O18 O 0.42480 0.18551 0.55807 1.00000

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