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PmFeRe

Alexandria ALEX

Alex-ID: agm005698039 · Space group: Imma (#74)

Basic Information

Formula
PmFeRe
Alex-ID
agm005698039
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
110.28
ų
Cell a
5.1594
Å
Cell b
5.4149
Å
Cell c
5.4149
Å
α angle
61.04
°
β angle
61.55
°
γ angle
61.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmFeRe
Pm
2.00 · 33.3%
Fe
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
0.0501
eV/atom
Corrected total energy
-51.0224
eV
Raw total energy
-51.0224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
6.8927
Total magnetisation
4.2422
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Fe7Re6 Pm Re

Computed at

2023-06-17 07:55:13.457891

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: agm005698039).

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 agm005698039
data_agm005698039
_cell_length_a     5.15941
_cell_length_b     5.41487
_cell_length_c     5.41487
_cell_angle_alpha  61.04480
_cell_angle_beta   61.54872
_cell_angle_gamma  61.54873
_cell_volume       110.28227
_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
  Pm1 Pm 0.87672 0.37328 0.37328 1.00000
  Pm2 Pm 0.12328 0.62672 0.62672 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
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