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Cs2LaPbO4

Alexandria ALEX

Alex-ID: agm004765327 · 空间群: I-4 (#82)

基础信息

化学式
Cs2LaPbO4
Alex-ID
agm004765327
元素数
4
位点数
8
空间群
I-4 (#82)
晶系
tetragonal
体积
211.14
ų
晶胞参数 a
6.6178
Å
晶胞参数 b
6.6209
Å
晶胞参数 c
6.7229
Å
α 角
119.60
°
β 角
119.58
°
γ 角
89.83
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2LaPbO4
Cs
2.00 · 25.0%
La
1.00 · 12.5%
Pb
1.00 · 12.5%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1277
eV/atom
形成能
-2.1426
eV/atom
校正后总能量
-47.3222
eV
原始总能量
-44.5130
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3890
eV
费米能级态密度
2.4814
总磁矩
0.8579
μB

其他信息

原型 ID

ABC2D4_415_spg82

分解产物

Cs4PbO4 Cs2Pb2O3 Cs2PbO3 La2O3

计算时间

2022-07-18 17:05:20.095496

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: agm004765327).

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 agm004765327
data_agm004765327
_cell_length_a     6.61776
_cell_length_b     6.62089
_cell_length_c     6.72289
_cell_angle_alpha  119.60254
_cell_angle_beta   119.58117
_cell_angle_gamma  89.82542
_cell_volume       211.13755
_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
  Cs1 Cs 0.48655 0.98654 0.97312 1.00000
  Cs2 Cs 0.23652 0.23652 0.47301 1.00000
  La1 La 0.98594 0.48597 0.97194 1.00000
  Pb1 Pb 0.73614 0.73614 0.47222 1.00000
  O1 O 0.71094 0.61065 0.71962 1.00000
  O2 O 0.85965 0.46259 0.22227 1.00000
  O3 O 0.36256 0.75962 0.22246 1.00000
  O4 O 0.00875 0.10903 0.71946 1.00000
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