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Er6Ga3Co4GeIr

Alexandria ALEX

Alex-ID: agm010659691 · Space group: P-6m2 (#187)

Basic Information

Formula
Er6Ga3Co4GeIr
Alex-ID
agm010659691
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
289.24
ų
Cell a
9.0640
Å
Cell b
9.0640
Å
Cell c
4.0653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Ga3Co4GeIr
Er
6.00 · 40.0%
Ga
3.00 · 20.0%
Co
4.00 · 26.7%
Ge
1.00 · 6.7%
Ir
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.5587
eV/atom
Corrected total energy
-86.8195
eV
Raw total energy
-86.8195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.0037
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Er3CoGe2 Er2GaCo2 ErGaCo ErCoGe Er5Ir3

Computed at

2025-02-01 23:24:34

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: agm010659691).

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 agm010659691
data_agm010659691
_cell_length_a     9.06400
_cell_length_b     9.06400
_cell_length_c     4.06533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       289.24464
_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 0.69263 0.84632 0.00000 1.00000
  Er2 Er 0.15368 0.84632 0.00000 1.00000
  Er3 Er 0.15368 0.30737 0.00000 1.00000
  Er4 Er 0.40581 0.20290 0.50000 1.00000
  Er5 Er 0.79710 0.20290 0.50000 1.00000
  Er6 Er 0.79710 0.59419 0.50000 1.00000
  Ga1 Ga 0.13138 0.56569 0.50000 1.00000
  Ga2 Ga 0.43431 0.56569 0.50000 1.00000
  Ga3 Ga 0.43431 0.86862 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.00000 1.00000
  Co2 Co 0.97224 0.48612 0.00000 1.00000
  Co3 Co 0.51388 0.48612 0.00000 1.00000
  Co4 Co 0.51388 0.02776 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.66667 0.33333 0.00000 1.00000
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