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BiBPbS4

Alexandria ALEX

Alex-ID: agm005240892 · 空间群: P2_1 (#4)

基础信息

化学式
BiBPbS4
Alex-ID
agm005240892
元素数
4
位点数
14
空间群
P2_1 (#4)
晶系
monoclinic
体积
358.24
ų
晶胞参数 a
6.3631
Å
晶胞参数 b
6.3422
Å
晶胞参数 c
9.2321
Å
α 角
74.06
°
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
BiBPbS4
Bi
2.00 · 14.3%
B
2.00 · 14.3%
Pb
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-0.8185
eV/atom
校正后总能量
-73.0126
eV
原始总能量
-67.7049
eV

电子结构

间接带隙
2.2025
eV
直接带隙
2.2444
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_561_spg11

分解产物

B2Pb2S5 Bi2S3

计算时间

2023-05-06 14:50:42.477806

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: agm005240892).

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 agm005240892
data_agm005240892
_cell_length_a     6.36309
_cell_length_b     6.34219
_cell_length_c     9.23209
_cell_angle_alpha  74.06033
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.24469
_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
  Bi1 Bi 0.73765 0.30614 0.85317 1.00000
  Bi2 Bi 0.23765 0.69386 0.14683 1.00000
  B1 B 0.75191 0.83527 0.19943 1.00000
  B2 B 0.25191 0.16473 0.80057 1.00000
  Pb1 Pb 0.68194 0.28025 0.43247 1.00000
  Pb2 Pb 0.18194 0.71975 0.56753 1.00000
  S1 S 0.76059 0.59048 0.59129 1.00000
  S2 S 0.26059 0.40952 0.40871 1.00000
  S3 S 0.51082 0.97992 0.20970 1.00000
  S4 S 0.01082 0.02008 0.79030 1.00000
  S5 S 0.49177 0.02698 0.76933 1.00000
  S6 S 0.99177 0.97302 0.23067 1.00000
  S7 S 0.76451 0.57801 0.14883 1.00000
  S8 S 0.26451 0.42199 0.85117 1.00000
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