Pr3Fe3Ge2SbO14

Alexandria ALEX

Alex-ID: agm010827367 · 空间群: P321 (#150)

Alexandria Database API

基础信息

化学式

Pr3Fe3Ge2SbO14

Alex-ID

agm010827367

元素数

位点数

空间群

P321 (#150)

晶系

trigonal

体积

326.12

Å³

晶胞参数 a

8.3635

晶胞参数 b

8.3635

晶胞参数 c

5.3836

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Pr3Fe3Ge2SbO14

3.00 · 13.0%

2.00 · 8.7%

1.00 · 4.3%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0159

eV/atom

形成能

-2.5872

eV/atom

校正后总能量

-182.0176

原始总能量

-163.9866

电子结构

间接带隙

1.8005

直接带隙

1.8899

费米能级态密度

0.0000

总磁矩

12.0000

μB

其他信息

原型 ID

AB2C3D3E14_0_spg150

分解产物

Pr2FeSbO7 Pr3SbO7 Pr2Ge2O7 Pr3Sb5O12 Fe2GeO4

计算时间

2024-04-08 12:57:29

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: agm010827367).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010827367
data_agm010827367
_cell_length_a     8.36350
_cell_length_b     8.36350
_cell_length_c     5.38365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       326.12413
_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
  Pr1 Pr 0.42205 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.42205 0.00000 1.00000
  Pr3 Pr 0.57795 0.57795 0.00000 1.00000
  Fe1 Fe 0.76759 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.76759 0.50000 1.00000
  Fe3 Fe 0.23241 0.23241 0.50000 1.00000
  Ge1 Ge 0.66667 0.33333 0.44311 1.00000
  Ge2 Ge 0.33333 0.66667 0.55689 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.47519 0.33062 0.29298 1.00000
  O2 O 0.07635 0.22302 0.21831 1.00000
  O3 O 0.66667 0.33333 0.77284 1.00000
  O4 O 0.85543 0.52481 0.29298 1.00000
  O5 O 0.33333 0.66667 0.22716 1.00000
  O6 O 0.85332 0.77698 0.78169 1.00000
  O7 O 0.33062 0.47519 0.70702 1.00000
  O8 O 0.14668 0.92365 0.21831 1.00000
  O9 O 0.14457 0.66938 0.70702 1.00000
  O10 O 0.66938 0.14457 0.29298 1.00000
  O11 O 0.22302 0.07635 0.78169 1.00000
  O12 O 0.52481 0.85543 0.70702 1.00000
  O13 O 0.92365 0.14668 0.78169 1.00000
  O14 O 0.77698 0.85332 0.21831 1.00000

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