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Pr3Fe3Ge2AsO14

Alexandria ALEX

Alex-ID: agm010835684 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Pr3Fe3Ge2AsO14
Alex-ID
agm010835684
Elements
5
Sites
23
Space group
P321 (#150)
Crystal system
trigonal
Volume
317.50
ų
Cell a
8.2921
Å
Cell b
8.2921
Å
Cell c
5.3318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Fe3Ge2AsO14
Pr
3.00 · 13.0%
Fe
3.00 · 13.0%
Ge
2.00 · 8.7%
As
1.00 · 4.3%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-2.5473
eV/atom
Corrected total energy
-181.6264
eV
Raw total energy
-163.5953
eV

Electronic Structure

Indirect band gap
1.7780
eV
Direct band gap
1.8705
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C3D3E14_0_spg150

Decomposition

PrAsO4 Pr2GeO5 Pr2As4O9 PrFeO3 Fe2GeO4

Computed at

2024-04-23 02:46:55.679794

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010835684).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010835684
data_agm010835684
_cell_length_a     8.29213
_cell_length_b     8.29213
_cell_length_c     5.33183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       317.49653
_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 0.41547 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.41547 0.50000 1.00000
  Pr3 Pr 0.58453 0.58453 0.50000 1.00000
  Fe1 Fe 0.77170 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.77170 0.00000 1.00000
  Fe3 Fe 0.22830 0.22830 0.00000 1.00000
  Ge1 Ge 0.66667 0.33333 0.94390 1.00000
  Ge2 Ge 0.33333 0.66667 0.05610 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  O1 O 0.47354 0.33021 0.79358 1.00000
  O2 O 0.07593 0.21047 0.70670 1.00000
  O3 O 0.66667 0.33333 0.27660 1.00000
  O4 O 0.85667 0.52646 0.79358 1.00000
  O5 O 0.33333 0.66667 0.72340 1.00000
  O6 O 0.86546 0.78953 0.29330 1.00000
  O7 O 0.33021 0.47354 0.20642 1.00000
  O8 O 0.13454 0.92407 0.70670 1.00000
  O9 O 0.14333 0.66979 0.20642 1.00000
  O10 O 0.66979 0.14333 0.79358 1.00000
  O11 O 0.21047 0.07593 0.29330 1.00000
  O12 O 0.52646 0.85667 0.20642 1.00000
  O13 O 0.92407 0.13454 0.29330 1.00000
  O14 O 0.78953 0.86546 0.70670 1.00000
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