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ErGa3Co

Alexandria ALEX

Alex-ID: agm017252914 · Space group: Pm-3m (#221)

Basic Information

Formula
ErGa3Co
Alex-ID
agm017252914
Elements
3
Sites
15
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
248.19
ų
Cell a
6.2844
Å
Cell b
6.2844
Å
Cell c
6.2844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGa3Co
Er
3.00 · 20.0%
Ga
9.00 · 60.0%
Co
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.4858
eV/atom
Corrected total energy
-69.6107
eV
Raw total energy
-69.6106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9152
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC3_8253_spg123

Decomposition

Er2Ga5Co3 Er2(Ga3Co)3 Er3Ga5Co

Computed at

2025-03-11 03:24:17

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: agm017252914).

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 agm017252914
data_agm017252914
_cell_length_a     6.28436
_cell_length_b     6.28436
_cell_length_c     6.28436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.18986
_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 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.70997 0.70997 0.70997 1.00000
  Ga3 Ga 0.29003 0.29003 0.70997 1.00000
  Ga4 Ga 0.29003 0.70997 0.29003 1.00000
  Ga5 Ga 0.70997 0.29003 0.29003 1.00000
  Ga6 Ga 0.70997 0.70997 0.29003 1.00000
  Ga7 Ga 0.29003 0.29003 0.29003 1.00000
  Ga8 Ga 0.70997 0.29003 0.70997 1.00000
  Ga9 Ga 0.29003 0.70997 0.70997 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.50000 0.00000 1.00000
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