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ErGa5Co2

Alexandria ALEX

Alex-ID: agm003476293 · Space group: Immm (#71)

Basic Information

Formula
ErGa5Co2
Alex-ID
agm003476293
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
129.85
ų
Cell a
3.8337
Å
Cell b
6.2659
Å
Cell c
6.2659
Å
α angle
68.18
°
β angle
72.19
°
γ angle
72.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGa5Co2
Er
1.00 · 12.5%
Ga
5.00 · 62.5%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.3690
eV/atom
Corrected total energy
-36.9088
eV
Raw total energy
-36.9088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
4.1645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Er2(Ga3Co)3 GaCo

Computed at

2022-02-20 11:54:46.133410

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: agm003476293).

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 agm003476293
data_agm003476293
_cell_length_a     3.83365
_cell_length_b     6.26590
_cell_length_c     6.26590
_cell_angle_alpha  68.18305
_cell_angle_beta   72.18685
_cell_angle_gamma  72.18685
_cell_volume       129.85132
_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
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.65382 0.54366 0.14870 1.00000
  Ga3 Ga 0.34618 0.45634 0.85130 1.00000
  Ga4 Ga 0.34618 0.85130 0.45634 1.00000
  Ga5 Ga 0.65382 0.14870 0.54366 1.00000
  Co1 Co 0.75982 0.74018 0.74018 1.00000
  Co2 Co 0.24018 0.25982 0.25982 1.00000
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