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PmFe3Au5

Alexandria ALEX

Alex-ID: agm072480940 · Space group: P6/mmm (#191)

Basic Information

Formula
PmFe3Au5
Alex-ID
agm072480940
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
166.56
ų
Cell a
5.1539
Å
Cell b
5.1539
Å
Cell c
7.2403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmFe3Au5
Pm
1.00 · 11.1%
Fe
3.00 · 33.3%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-0.1413
eV/atom
Corrected total energy
-47.7969
eV
Raw total energy
-47.7969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.7342
Total magnetisation
8.0985
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

PmAu3 Au Fe

Computed at

2025-02-17 18:02:37

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: agm072480940).

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 agm072480940
data_agm072480940
_cell_length_a     5.15395
_cell_length_b     5.15395
_cell_length_c     7.24028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       166.55817
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.66667 0.33333 0.81172 1.00000
  Au3 Au 0.33333 0.66667 0.18828 1.00000
  Au4 Au 0.33333 0.66667 0.81172 1.00000
  Au5 Au 0.66667 0.33333 0.18828 1.00000
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