GaPbO2F

Alexandria ALEX

Alex-ID: agm005014395 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

GaPbO2F

Alex-ID

agm005014395

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

165.23

Å³

晶胞参数 a

3.9141

晶胞参数 b

5.4725

晶胞参数 c

7.7596

α 角

96.22

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

GaPbO2F

2.00 · 20.0%

4.00 · 40.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0678

eV/atom

形成能

-2.1927

eV/atom

校正后总能量

-58.0759

原始总能量

-55.2668

电子结构

间接带隙

2.8937

直接带隙

2.9719

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2_1713_spg11

分解产物

Ga2PbO4 PbF2

计算时间

2022-07-04 21:22:47.038312

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: agm005014395).

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 agm005014395
data_agm005014395
_cell_length_a     3.91412
_cell_length_b     5.47249
_cell_length_c     7.75959
_cell_angle_alpha  96.22364
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.23078
_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
  Ga1 Ga 0.25000 0.89749 0.86427 1.00000
  Ga2 Ga 0.75000 0.10251 0.13573 1.00000
  Pb1 Pb 0.75000 0.25059 0.63979 1.00000
  Pb2 Pb 0.25000 0.74941 0.36021 1.00000
  O1 O 0.75000 0.00330 0.88955 1.00000
  O2 O 0.25000 0.99670 0.11045 1.00000
  O3 O 0.25000 0.00695 0.64174 1.00000
  O4 O 0.75000 0.99305 0.35826 1.00000
  F1 F 0.75000 0.44290 0.17486 1.00000
  F2 F 0.25000 0.55710 0.82514 1.00000

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