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Ca(GaFe)6

Alexandria ALEX

Alex-ID: agm024179985 · Space group: P6/mmm (#191)

Basic Information

Formula
Ca(GaFe)6
Alex-ID
agm024179985
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
186.56
ų
Cell a
5.0350
Å
Cell b
5.0350
Å
Cell c
8.4978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(GaFe)6
Ca
1.00 · 7.7%
Ga
6.00 · 46.2%
Fe
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.2219
eV/atom
Corrected total energy
-73.8389
eV
Raw total energy
-73.8389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9924
Total magnetisation
11.1429
μB

Additional Information

Prototype ID

AB6C6_4_spg191

Decomposition

Ca(GaFe)6

Computed at

2025-02-27 02:43:54

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: agm024179985).

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 agm024179985
data_agm024179985
_cell_length_a     5.03495
_cell_length_b     5.03495
_cell_length_c     8.49780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       186.56396
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.67365 1.00000
  Ga2 Ga 0.00000 0.00000 0.32635 1.00000
  Ga3 Ga 0.33333 0.66667 0.00000 1.00000
  Ga4 Ga 0.66667 0.33333 0.00000 1.00000
  Ga5 Ga 0.33333 0.66667 0.50000 1.00000
  Ga6 Ga 0.66667 0.33333 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.74940 1.00000
  Fe2 Fe 0.50000 0.00000 0.74940 1.00000
  Fe3 Fe 0.50000 0.50000 0.74940 1.00000
  Fe4 Fe 0.50000 0.00000 0.25060 1.00000
  Fe5 Fe 0.00000 0.50000 0.25060 1.00000
  Fe6 Fe 0.50000 0.50000 0.25060 1.00000
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