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TbPbS3

Alexandria ALEX

Alex-ID: agm002182525 · 空间群: Pnma (#62)

基础信息

化学式
TbPbS3
Alex-ID
agm002182525
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
523.76
ų
晶胞参数 a
4.0425
Å
晶胞参数 b
10.5372
Å
晶胞参数 c
12.2958
Å
α 角
90.00
°
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
TbPbS3
Pb
4.00 · 20.0%
S
12.00 · 60.0%
Tb
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1956
eV/atom
形成能
-1.4608
eV/atom
校正后总能量
-112.1087
eV
原始总能量
-104.1472
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0114
eV
费米能级态密度
16.3598
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_893_spg62

分解产物

Tb10S19 PbS13 PbS

计算时间

2017-04-24 16:50:27

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: agm002182525).

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 agm002182525
data_agm002182525
_cell_length_a     4.04254
_cell_length_b     10.53719
_cell_length_c     12.29576
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       523.76344
_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
  Pb1 Pb 0.25000 0.03355 0.65606 1.00000
  Pb2 Pb 0.75000 0.96645 0.34394 1.00000
  Pb3 Pb 0.25000 0.53355 0.84394 1.00000
  Pb4 Pb 0.75000 0.46645 0.15606 1.00000
  S1 S 0.25000 0.46205 0.61535 1.00000
  S2 S 0.75000 0.53795 0.38465 1.00000
  S3 S 0.25000 0.96205 0.88465 1.00000
  S4 S 0.75000 0.03795 0.11535 1.00000
  S5 S 0.25000 0.66186 0.04984 1.00000
  S6 S 0.75000 0.33814 0.95016 1.00000
  S7 S 0.25000 0.16186 0.45016 1.00000
  S8 S 0.75000 0.83814 0.54984 1.00000
  S9 S 0.75000 0.69275 0.78870 1.00000
  S10 S 0.25000 0.30725 0.21130 1.00000
  S11 S 0.75000 0.19275 0.71130 1.00000
  S12 S 0.25000 0.80725 0.28870 1.00000
  Tb1 Tb 0.25000 0.67245 0.47985 1.00000
  Tb2 Tb 0.75000 0.32755 0.52015 1.00000
  Tb3 Tb 0.25000 0.17245 0.02015 1.00000
  Tb4 Tb 0.75000 0.82755 0.97985 1.00000
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