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Pr8Ga4Fe

Alexandria ALEX

Alex-ID: agm097465387 · Space group: Amm2 (#38)

Basic Information

Formula
Pr8Ga4Fe
Alex-ID
agm097465387
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
363.25
ų
Cell a
4.3478
Å
Cell b
8.5148
Å
Cell c
10.6985
Å
α angle
66.51
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ga4Fe
Pr
8.00 · 61.5%
Ga
4.00 · 30.8%
Fe
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.2344
eV/atom
Corrected total energy
-61.8993
eV
Raw total energy
-61.8993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.0221
Total magnetisation
0.4735
μB

Additional Information

Prototype ID

AB4C8_1217_spg1

Decomposition

Pr5Ga3 Pr Fe

Computed at

2025-06-15 08:44:45

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: agm097465387).

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 agm097465387
data_agm097465387
_cell_length_a     4.34783
_cell_length_b     8.51482
_cell_length_c     10.69851
_cell_angle_alpha  66.51133
_cell_angle_beta   90.05208
_cell_angle_gamma  90.00044
_cell_volume       363.25033
_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 0.38459 0.22192 0.11357 1.00000
  Pr2 Pr 0.38459 0.66464 0.11348 1.00000
  Pr3 Pr 0.38321 0.64185 0.71675 1.00000
  Pr4 Pr 0.38479 0.21231 0.57555 1.00000
  Pr5 Pr 0.38585 0.81295 0.37380 1.00000
  Pr6 Pr 0.88492 0.34175 0.31712 1.00000
  Pr7 Pr 0.88388 0.26913 0.83436 1.00000
  Pr8 Pr 0.88389 0.89647 0.83413 1.00000
  Ga1 Ga 0.88476 0.94179 0.11601 1.00000
  Ga2 Ga 0.88428 0.51325 0.97341 1.00000
  Ga3 Ga 0.88537 0.51954 0.52271 1.00000
  Ga4 Ga 0.88537 0.95786 0.52249 1.00000
  Fe1 Fe 0.38450 0.00655 0.98661 1.00000
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