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AcMo2PbO8

Alexandria ALEX

Alex-ID: agm004875237 · 空间群: R32 (#155)

基础信息

化学式
AcMo2PbO8
Alex-ID
agm004875237
元素数
4
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
211.59
ų
晶胞参数 a
5.6334
Å
晶胞参数 b
5.6334
Å
晶胞参数 c
8.3577
Å
α 角
70.30
°
β 角
70.30
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcMo2PbO8
Ac
1.00 · 8.3%
Mo
2.00 · 16.7%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2289
eV/atom
形成能
-2.2287
eV/atom
校正后总能量
-95.8896
eV
原始总能量
-83.2093
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
4.5095
总磁矩
1.0337
μB

其他信息

原型 ID

ABC2D8_327_spg155

分解产物

MoPb2O5 AcMoO4 Ac2(MoO4)3 MoO2

计算时间

2023-01-05 19:14:17.428315

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: agm004875237).

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 agm004875237
data_agm004875237
_cell_length_a     5.63341
_cell_length_b     5.63341
_cell_length_c     8.35765
_cell_angle_alpha  70.30452
_cell_angle_beta   70.30452
_cell_angle_gamma  60.00000
_cell_volume       211.59124
_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
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.74191 0.74191 0.77428 1.00000
  Mo2 Mo 0.25809 0.25809 0.22572 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.66532 0.66532 0.00403 1.00000
  O2 O 0.33468 0.33468 0.99597 1.00000
  O3 O 0.54830 0.21377 0.30268 1.00000
  O4 O 0.78623 0.45170 0.69732 1.00000
  O5 O 0.06475 0.78623 0.69732 1.00000
  O6 O 0.21377 0.93525 0.30268 1.00000
  O7 O 0.93525 0.54830 0.30268 1.00000
  O8 O 0.45170 0.06475 0.69732 1.00000
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