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GdMn2Fe3

Alexandria ALEX

Alex-ID: agm102317455 · Space group: P6/mmm (#191)

Basic Information

Formula
GdMn2Fe3
Alex-ID
agm102317455
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
84.71
ų
Cell a
4.9755
Å
Cell b
4.9755
Å
Cell c
3.9514
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdMn2Fe3
Gd
1.00 · 16.7%
Mn
2.00 · 33.3%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
0.1322
eV/atom
Corrected total energy
-57.0151
eV
Raw total energy
-57.0151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
9.1048
Total magnetisation
14.4798
μB

Additional Information

Prototype ID

AB2C3_659_spg191

Decomposition

Gd Mn Gd6Fe23

Computed at

2025-04-13 19:23:59

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: agm102317455).

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 agm102317455
data_agm102317455
_cell_length_a     4.97554
_cell_length_b     4.97554
_cell_length_c     3.95136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       84.71444
_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
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66667 0.33333 0.00000 1.00000
  Mn2 Mn 0.33333 0.66667 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
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