Ga(BiPb2)3

Alexandria ALEX

Alex-ID: agm003576331 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ga(BiPb2)3

Alex-ID

agm003576331

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

685.72

Å³

晶胞参数 a

4.5227

晶胞参数 b

13.4317

晶胞参数 c

12.4504

α 角

114.96

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

Ga(BiPb2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.1007

eV/atom

形成能

0.1007

eV/atom

校正后总能量

-71.8303

原始总能量

-71.8303

电子结构

间接带隙

0.0000

直接带隙

0.0049

费米能级态密度

9.0241

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_493_spg11

分解产物

Ga Bi Pb

计算时间

2022-03-29 08:08:32.904567

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: agm003576331).

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 agm003576331
data_agm003576331
_cell_length_a     4.52273
_cell_length_b     13.43171
_cell_length_c     12.45041
_cell_angle_alpha  114.95623
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       685.71897
_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 0.75000 0.02688 0.70598 1.00000
  Ga2 Ga 0.25000 0.97312 0.29402 1.00000
  Bi1 Bi 0.75000 0.38822 0.79779 1.00000
  Bi2 Bi 0.25000 0.61178 0.20221 1.00000
  Bi3 Bi 0.75000 0.65994 0.44980 1.00000
  Bi4 Bi 0.25000 0.34006 0.55020 1.00000
  Bi5 Bi 0.75000 0.19853 0.08896 1.00000
  Bi6 Bi 0.25000 0.80147 0.91104 1.00000
  Pb1 Pb 0.75000 0.52691 0.62831 1.00000
  Pb2 Pb 0.25000 0.47309 0.37169 1.00000
  Pb3 Pb 0.75000 0.95305 0.10129 1.00000
  Pb4 Pb 0.25000 0.04695 0.89871 1.00000
  Pb5 Pb 0.75000 0.43551 0.07132 1.00000
  Pb6 Pb 0.25000 0.56449 0.92868 1.00000
  Pb7 Pb 0.75000 0.81986 0.28245 1.00000
  Pb8 Pb 0.25000 0.18014 0.71755 1.00000
  Pb9 Pb 0.75000 0.09969 0.47877 1.00000
  Pb10 Pb 0.25000 0.90031 0.52123 1.00000
  Pb11 Pb 0.75000 0.81490 0.73133 1.00000
  Pb12 Pb 0.25000 0.18510 0.26867 1.00000

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