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PrUGa4Fe3

Alexandria ALEX

Alex-ID: agm085779035 · Space group: P-62m (#189)

Basic Information

Formula
PrUGa4Fe3
Alex-ID
agm085779035
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
165.96
ų
Cell a
4.9190
Å
Cell b
7.9198
Å
Cell c
4.9190
Å
α angle
90.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrUGa4Fe3
Pr
1.00 · 11.1%
U
1.00 · 11.1%
Ga
4.00 · 44.4%
Fe
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.2641
eV/atom
Corrected total energy
-55.9540
eV
Raw total energy
-55.9540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1122
Total magnetisation
2.8271
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

U(GaFe)6 U2Ga2Fe3 PrGa2 GaFe3

Computed at

2025-02-23 01:50:45

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: agm085779035).

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 agm085779035
data_agm085779035
_cell_length_a     4.91905
_cell_length_b     7.91978
_cell_length_c     4.91904
_cell_angle_alpha  90.00000
_cell_angle_beta   120.00185
_cell_angle_gamma  90.00000
_cell_volume       165.95764
_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 0.99984 0.00000 0.99975 1.00000
  U1 U 0.00004 0.50000 0.00001 1.00000
  Ga1 Ga 0.33325 0.22557 0.66650 1.00000
  Ga2 Ga 0.66656 0.77443 0.33318 1.00000
  Ga3 Ga 0.66656 0.22557 0.33318 1.00000
  Ga4 Ga 0.33325 0.77443 0.66650 1.00000
  Fe1 Fe 0.99999 0.50000 0.44182 1.00000
  Fe2 Fe 0.55822 0.50000 0.55819 1.00000
  Fe3 Fe 0.44184 0.50000 0.99996 1.00000
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