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Pr(GaFe)6

Alexandria ALEX

Alex-ID: agm005222020 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Pr(GaFe)6
Alex-ID
agm005222020
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
196.29
ų
Cell a
8.6612
Å
Cell b
6.7277
Å
Cell c
6.5921
Å
α angle
81.11
°
β angle
50.12
°
γ angle
48.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(GaFe)6
Pr
1.00 · 7.7%
Ga
6.00 · 46.2%
Fe
6.00 · 46.2%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-0.1419
eV/atom
Corrected total energy
-75.5801
eV
Raw total energy
-75.5801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
8.7651
Total magnetisation
13.6718
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

GaFe3 Ga3Fe PrGa2

Computed at

2023-05-06 13:17:24.402027

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: agm005222020).

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 agm005222020
data_agm005222020
_cell_length_a     8.66115
_cell_length_b     6.72768
_cell_length_c     6.59205
_cell_angle_alpha  81.11395
_cell_angle_beta   50.12471
_cell_angle_gamma  48.76134
_cell_volume       196.28645
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.98290 0.64688 0.35312 1.00000
  Ga4 Ga 0.01710 0.35312 0.64688 1.00000
  Ga5 Ga 0.35312 0.01710 0.98290 1.00000
  Ga6 Ga 0.64688 0.98290 0.01710 1.00000
  Fe1 Fe 0.50731 0.71201 0.28799 1.00000
  Fe2 Fe 0.49269 0.28799 0.71201 1.00000
  Fe3 Fe 0.28799 0.49269 0.50731 1.00000
  Fe4 Fe 0.71201 0.50731 0.49269 1.00000
  Fe5 Fe 0.00000 0.50000 0.00000 1.00000
  Fe6 Fe 0.50000 0.00000 0.50000 1.00000
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