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ErGaFe

Alexandria ALEX

Alex-ID: agm005697030 · Space group: Imma (#74)

Basic Information

Formula
ErGaFe
Alex-ID
agm005697030
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
103.43
ų
Cell a
5.2246
Å
Cell b
5.2407
Å
Cell c
5.2407
Å
α angle
62.54
°
β angle
60.10
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGaFe
Er
2.00 · 33.3%
Ga
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.3667
eV/atom
Corrected total energy
-34.3097
eV
Raw total energy
-34.3097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
4.7878
Total magnetisation
3.1700
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ErGa ErGaFe2

Computed at

2023-06-17 07:33:26.120491

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: agm005697030).

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 agm005697030
data_agm005697030
_cell_length_a     5.22465
_cell_length_b     5.24065
_cell_length_c     5.24065
_cell_angle_alpha  62.53976
_cell_angle_beta   60.10099
_cell_angle_gamma  60.10099
_cell_volume       103.43043
_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
  Er1 Er 0.88614 0.36386 0.36386 1.00000
  Er2 Er 0.11386 0.63614 0.63614 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
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