导航

HEAS Data Platform · 材料科学计算数据库

Ba3In2Pb9

Alexandria ALEX

Alex-ID: agm005606643 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ba3In2Pb9
Alex-ID
agm005606643
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
488.97
ų
晶胞参数 a
5.4663
Å
晶胞参数 b
9.9211
Å
晶胞参数 c
9.9211
Å
α 角
75.91
°
β 角
74.01
°
γ 角
74.01
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3In2Pb9
Ba
3.00 · 21.4%
In
2.00 · 14.3%
Pb
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0238
eV/atom
形成能
-0.3019
eV/atom
校正后总能量
-48.9086
eV
原始总能量
-48.9086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0283
eV
费米能级态密度
5.9128
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_15_spg71

分解产物

BaPb3 BaIn4 Pb

计算时间

2023-06-14 04:01:54.846607

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: agm005606643).

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 agm005606643
data_agm005606643
_cell_length_a     5.46627
_cell_length_b     9.92114
_cell_length_c     9.92114
_cell_angle_alpha  75.91474
_cell_angle_beta   74.00903
_cell_angle_gamma  74.00903
_cell_volume       488.97270
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.69994 0.30006 0.30006 1.00000
  Ba3 Ba 0.30006 0.69994 0.69994 1.00000
  In1 In 0.50000 0.33008 0.66992 1.00000
  In2 In 0.50000 0.66992 0.33008 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.64185 0.99310 0.72320 1.00000
  Pb3 Pb 0.35815 0.00690 0.27680 1.00000
  Pb4 Pb 0.64185 0.72320 0.99310 1.00000
  Pb5 Pb 0.35815 0.27680 0.00690 1.00000
  Pb6 Pb 0.85213 0.86934 0.42640 1.00000
  Pb7 Pb 0.14787 0.13066 0.57360 1.00000
  Pb8 Pb 0.85213 0.42640 0.86934 1.00000
  Pb9 Pb 0.14787 0.57360 0.13066 1.00000
获取直接链接