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Ac2La2Pb2O

Alexandria ALEX

Alex-ID: agm024874974 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ac2La2Pb2O
Alex-ID
agm024874974
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
225.92
ų
晶胞参数 a
4.9267
Å
晶胞参数 b
4.9267
Å
晶胞参数 c
9.9350
Å
α 角
75.68
°
β 角
104.32
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2La2Pb2O
Ac
2.00 · 28.6%
La
2.00 · 28.6%
Pb
2.00 · 28.6%
O
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0211
eV/atom
形成能
-1.3121
eV/atom
校正后总能量
-39.6314
eV
原始总能量
-38.9291
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0129
eV
费米能级态密度
5.0525
总磁矩
1.3842
μB

其他信息

原型 ID

AB2C2D2_132_spg139

分解产物

Ac5Pb3O La5Pb3O La2O3 Ac

计算时间

2025-05-07 18:16:36

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: agm024874974).

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 agm024874974
data_agm024874974
_cell_length_a     4.92669
_cell_length_b     4.92669
_cell_length_c     9.93500
_cell_angle_alpha  75.68335
_cell_angle_beta   104.31665
_cell_angle_gamma  89.98815
_cell_volume       225.91551
_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 0.82190 0.17810 0.64316 1.00000
  Ac2 Ac 0.17810 0.82190 0.35684 1.00000
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.63304 0.36696 0.26683 1.00000
  Pb2 Pb 0.36696 0.63304 0.73317 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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