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La2Pr4Ge3O2

Alexandria ALEX

Alex-ID: agm004489009 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
La2Pr4Ge3O2
Alex-ID
agm004489009
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
287.46
ų
晶胞参数 a
4.7954
Å
晶胞参数 b
4.7954
Å
晶胞参数 c
12.9523
Å
α 角
100.67
°
β 角
100.67
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2Pr4Ge3O2
La
2.00 · 18.2%
Pr
4.00 · 36.4%
Ge
3.00 · 27.3%
O
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0684
eV/atom
形成能
-1.6192
eV/atom
校正后总能量
-70.5700
eV
原始总能量
-69.1654
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
6.0422
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D4_39_spg139

分解产物

La4Ge3 Pr4Ge3 La2O3 Pr

计算时间

2022-06-18 05:10:45.437566

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: agm004489009).

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 agm004489009
data_agm004489009
_cell_length_a     4.79541
_cell_length_b     4.79541
_cell_length_c     12.95228
_cell_angle_alpha  100.66804
_cell_angle_beta   100.66804
_cell_angle_gamma  90.00000
_cell_volume       287.46205
_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
  La1 La 0.30232 0.30232 0.60464 1.00000
  La2 La 0.69768 0.69768 0.39536 1.00000
  Pr1 Pr 0.42086 0.92086 0.84172 1.00000
  Pr2 Pr 0.92086 0.42086 0.84172 1.00000
  Pr3 Pr 0.07914 0.57914 0.15828 1.00000
  Pr4 Pr 0.57914 0.07914 0.15828 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.17401 0.17401 0.34803 1.00000
  Ge3 Ge 0.82599 0.82599 0.65197 1.00000
  O1 O 0.39719 0.39719 0.79439 1.00000
  O2 O 0.60281 0.60281 0.20561 1.00000
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