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Pm6GaFe2

Alexandria ALEX

Alex-ID: agm005804661 · Space group: Immm (#71)

Basic Information

Formula
Pm6GaFe2
Alex-ID
agm005804661
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
481.79
ų
Cell a
8.5578
Å
Cell b
8.5578
Å
Cell c
8.5579
Å
α angle
107.27
°
β angle
111.59
°
γ angle
109.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6GaFe2
Pm
12.00 · 66.7%
Ga
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.0873
eV/atom
Corrected total energy
-98.4875
eV
Raw total energy
-98.4875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
18.9455
Total magnetisation
3.8323
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Pm5Ga3 Pm Fe

Computed at

2023-07-07 01:26:20.671246

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: agm005804661).

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 agm005804661
data_agm005804661
_cell_length_a     8.55785
_cell_length_b     8.55785
_cell_length_c     8.55785
_cell_angle_alpha  107.26966
_cell_angle_beta   111.59211
_cell_angle_gamma  109.58070
_cell_volume       481.78558
_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 0.53069 0.81505 0.71564 1.00000
  Pm2 Pm 0.46931 0.18495 0.28436 1.00000
  Pm3 Pm 0.09941 0.81505 0.28436 1.00000
  Pm4 Pm 0.90059 0.18495 0.71564 1.00000
  Pm5 Pm 0.79401 0.02162 0.22761 1.00000
  Pm6 Pm 0.20599 0.97838 0.77239 1.00000
  Pm7 Pm 0.20599 0.43360 0.22761 1.00000
  Pm8 Pm 0.79401 0.56640 0.77239 1.00000
  Pm9 Pm 0.70458 0.31518 0.01976 1.00000
  Pm10 Pm 0.29542 0.68482 0.98024 1.00000
  Pm11 Pm 0.29542 0.31518 0.61060 1.00000
  Pm12 Pm 0.70458 0.68482 0.38940 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.10698 0.60698 1.00000
  Fe2 Fe 0.50000 0.89302 0.39302 1.00000
  Fe3 Fe 0.61302 0.61302 0.00000 1.00000
  Fe4 Fe 0.38698 0.38698 1.00000 1.00000
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