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Ir2(PbS)3

Alexandria ALEX

Alex-ID: agm012804040 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ir2(PbS)3
Alex-ID
agm012804040
元素数
3
位点数
32
空间群
R-3 (#148)
晶系
trigonal
体积
731.14
ų
晶胞参数 a
9.0088
Å
晶胞参数 b
9.0088
Å
晶胞参数 c
9.0088
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
Ir2(PbS)3
Ir
8.00 · 25.0%
Pb
12.00 · 37.5%
S
12.00 · 37.5%

能量与稳定性

凸包上方能量
0.1733
eV/atom
形成能
-0.4793
eV/atom
校正后总能量
-180.2537
eV
原始总能量
-172.2922
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.3111
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_25_spg148

分解产物

PbS Ir

计算时间

2024-06-01 21:24:21.142268

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: agm012804040).

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 agm012804040
data_agm012804040
_cell_length_a     9.00881
_cell_length_b     9.00881
_cell_length_c     9.00881
_cell_angle_alpha  90.00381
_cell_angle_beta   90.00381
_cell_angle_gamma  90.00381
_cell_volume       731.14376
_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
  Ir1 Ir 0.23297 0.23297 0.23297 1.00000
  Ir2 Ir 0.76703 0.76703 0.76703 1.00000
  Ir3 Ir 0.23623 0.73859 0.73005 1.00000
  Ir4 Ir 0.73005 0.23623 0.73859 1.00000
  Ir5 Ir 0.73859 0.73005 0.23623 1.00000
  Ir6 Ir 0.76377 0.26141 0.26995 1.00000
  Ir7 Ir 0.26995 0.76377 0.26141 1.00000
  Ir8 Ir 0.26141 0.26995 0.76377 1.00000
  Pb1 Pb 0.49831 0.35233 0.16559 1.00000
  Pb2 Pb 0.16559 0.49831 0.35233 1.00000
  Pb3 Pb 0.35233 0.16559 0.49831 1.00000
  Pb4 Pb 0.50169 0.64767 0.83441 1.00000
  Pb5 Pb 0.83441 0.50169 0.64767 1.00000
  Pb6 Pb 0.64767 0.83441 0.50169 1.00000
  Pb7 Pb 0.99749 0.85175 0.33582 1.00000
  Pb8 Pb 0.33582 0.99749 0.85175 1.00000
  Pb9 Pb 0.85175 0.33582 0.99749 1.00000
  Pb10 Pb 0.00251 0.14825 0.66418 1.00000
  Pb11 Pb 0.66418 0.00251 0.14825 1.00000
  Pb12 Pb 0.14825 0.66418 0.00251 1.00000
  S1 S 0.65870 0.00022 0.84667 1.00000
  S2 S 0.84667 0.65870 0.00022 1.00000
  S3 S 0.00022 0.84667 0.65870 1.00000
  S4 S 0.34130 0.99978 0.15333 1.00000
  S5 S 0.15333 0.34130 0.99978 1.00000
  S6 S 0.99978 0.15333 0.34130 1.00000
  S7 S 0.15696 0.49721 0.65459 1.00000
  S8 S 0.65459 0.15696 0.49721 1.00000
  S9 S 0.49721 0.65459 0.15696 1.00000
  S10 S 0.84304 0.50279 0.34541 1.00000
  S11 S 0.34541 0.84304 0.50279 1.00000
  S12 S 0.50279 0.34541 0.84304 1.00000
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