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MoAs3PbBrO8

Alexandria ALEX

Alex-ID: agm010993166 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
MoAs3PbBrO8
Alex-ID
agm010993166
元素数
5
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
255.85
ų
晶胞参数 a
4.0925
Å
晶胞参数 b
4.3422
Å
晶胞参数 c
14.4645
Å
α 角
86.28
°
β 角
86.03
°
γ 角
88.80
°

组成

元素组成（原子分数）
组成信息
化学式
MoAs3PbBrO8
Mo
1.00 · 7.1%
As
3.00 · 21.4%
Pb
1.00 · 7.1%
Br
1.00 · 7.1%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0861
eV/atom
形成能
-1.6170
eV/atom
校正后总能量
-92.4649
eV
原始总能量
-83.3155
eV

电子结构

间接带隙
2.1608
eV
直接带隙
2.3462
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3E8_23_spg1

分解产物

As2PbO6 As2O3 PbBr2 MoO2

计算时间

2024-07-31 12:30:11.167061

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: agm010993166).

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 agm010993166
data_agm010993166
_cell_length_a     4.09249
_cell_length_b     4.34218
_cell_length_c     14.46451
_cell_angle_alpha  86.27551
_cell_angle_beta   86.02819
_cell_angle_gamma  88.80313
_cell_volume       255.84506
_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
  Mo1 Mo 0.09397 0.02382 0.00519 1.00000
  As1 As 0.33961 0.38972 0.79359 1.00000
  As2 As 0.65006 0.30030 0.19750 1.00000
  As3 As 0.87177 0.78831 0.34416 1.00000
  Pb1 Pb 0.96871 0.00688 0.64439 1.00000
  Br1 Br 0.50530 0.54376 0.47609 1.00000
  O1 O 0.02455 0.50767 0.71816 1.00000
  O2 O 0.45606 0.06285 0.72744 1.00000
  O3 O 0.93855 0.45605 0.27848 1.00000
  O4 O 0.54215 0.96695 0.27905 1.00000
  O5 O 0.04691 0.14845 0.88168 1.00000
  O6 O 0.98083 0.10600 0.13616 1.00000
  O7 O 0.05805 0.62308 0.00819 1.00000
  O8 O 0.52349 0.07616 0.00993 1.00000
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