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BaTe5Pb4

Alexandria ALEX

Alex-ID: agm014459313 · 空间群: R-3m (#166)

基础信息

化学式
BaTe5Pb4
Alex-ID
agm014459313
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
369.94
ų
晶胞参数 a
19.4912
Å
晶胞参数 b
19.4912
Å
晶胞参数 c
19.4912
Å
α 角
13.86
°
β 角
13.86
°
γ 角
13.86
°

组成

元素组成(原子分数)
组成信息
化学式
BaTe5Pb4
Ba
1.00 · 10.0%
Te
5.00 · 50.0%
Pb
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0172
eV/atom
形成能
-0.6671
eV/atom
校正后总能量
-39.1351
eV
原始总能量
-39.1351
eV

电子结构

间接带隙
1.0454
eV
直接带隙
1.0454
eV
费米能级态密度
-0.0086
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_27_spg166

分解产物

TePb BaTe

计算时间

2024-10-28 18:36:39

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: agm014459313).

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 agm014459313
data_agm014459313
_cell_length_a     19.49125
_cell_length_b     19.49125
_cell_length_c     19.49125
_cell_angle_alpha  13.86283
_cell_angle_beta   13.86283
_cell_angle_gamma  13.86283
_cell_volume       369.93901
_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 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.60215 0.60215 0.60215 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.39785 0.39785 0.39785 1.00000
  Te4 Te 0.20407 0.20407 0.20407 1.00000
  Te5 Te 0.79593 0.79593 0.79593 1.00000
  Pb1 Pb 0.09691 0.09691 0.09691 1.00000
  Pb2 Pb 0.69893 0.69893 0.69893 1.00000
  Pb3 Pb 0.30107 0.30107 0.30107 1.00000
  Pb4 Pb 0.90309 0.90309 0.90309 1.00000
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