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BSbPbS4

Alexandria ALEX

Alex-ID: agm005283753 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式
BSbPbS4
Alex-ID
agm005283753
元素数
4
位点数
14
空间群
P2_1 (#4)
晶系
monoclinic
体积
370.61
ų
晶胞参数 a
6.2879
Å
晶胞参数 b
6.5396
Å
晶胞参数 c
9.3428
Å
α 角
74.73
°
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
BSbPbS4
B
2.00 · 14.3%
Sb
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
0.0000
eV/atom
形成能
-0.8001
eV/atom
校正后总能量
-73.2371
eV
原始总能量
-67.9294
eV

电子结构

间接带隙
2.2479
eV
直接带隙
2.2577
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_716_spg11

分解产物

BSbPbS4

计算时间

2023-05-06 15:17:22.867151

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: agm005283753).

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 agm005283753
data_agm005283753
_cell_length_a     6.28788
_cell_length_b     6.53955
_cell_length_c     9.34282
_cell_angle_alpha  74.72628
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.60634
_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
  B1 B 0.75266 0.82513 0.21074 1.00000
  B2 B 0.25266 0.17487 0.78926 1.00000
  Sb1 Sb 0.74247 0.29639 0.83543 1.00000
  Sb2 Sb 0.24247 0.70361 0.16457 1.00000
  Pb1 Pb 0.68618 0.29304 0.42108 1.00000
  Pb2 Pb 0.18618 0.70696 0.57892 1.00000
  S1 S 0.75721 0.57538 0.59725 1.00000
  S2 S 0.25721 0.42462 0.40275 1.00000
  S3 S 0.50864 0.96035 0.23175 1.00000
  S4 S 0.00864 0.03965 0.76825 1.00000
  S5 S 0.49536 0.04132 0.75697 1.00000
  S6 S 0.99536 0.95868 0.24303 1.00000
  S7 S 0.76528 0.58416 0.15068 1.00000
  S8 S 0.26528 0.41584 0.84932 1.00000
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