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Er3Ga7Fe2

Alexandria ALEX

Alex-ID: agm024307686 · Space group: R-3m (#166)

Basic Information

Formula
Er3Ga7Fe2
Alex-ID
agm024307686
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.49
ų
Cell a
8.9740
Å
Cell b
8.9740
Å
Cell c
8.9740
Å
α angle
35.11
°
β angle
35.11
°
γ angle
35.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ga7Fe2
Er
3.00 · 25.0%
Ga
7.00 · 58.3%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.4085
eV/atom
Corrected total energy
-56.7211
eV
Raw total energy
-56.7211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0630
eV
DOS at Fermi level
7.6664
Total magnetisation
4.5799
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

ErGa2 Er(GaFe)6 Er3Ga5

Computed at

2025-05-16 03:43:17

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: agm024307686).

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 agm024307686
data_agm024307686
_cell_length_a     8.97401
_cell_length_b     8.97401
_cell_length_c     8.97401
_cell_angle_alpha  35.10883
_cell_angle_beta   35.10883
_cell_angle_gamma  35.10883
_cell_volume       213.48514
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.14322 0.14322 0.14322 1.00000
  Er3 Er 0.85678 0.85678 0.85678 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.07059 0.58216 0.58216 1.00000
  Ga3 Ga 0.58216 0.58216 0.07059 1.00000
  Ga4 Ga 0.58216 0.07059 0.58216 1.00000
  Ga5 Ga 0.92941 0.41784 0.41784 1.00000
  Ga6 Ga 0.41784 0.92941 0.41784 1.00000
  Ga7 Ga 0.41784 0.41784 0.92941 1.00000
  Fe1 Fe 0.33555 0.33555 0.33555 1.00000
  Fe2 Fe 0.66445 0.66445 0.66445 1.00000
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