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Er2GaIr3

Alexandria ALEX

Alex-ID: agm034762696 · Space group: R-3m (#166)

Basic Information

Formula
Er2GaIr3
Alex-ID
agm034762696
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.56
ų
Cell a
5.1470
Å
Cell b
5.1470
Å
Cell c
5.1470
Å
α angle
65.31
°
β angle
65.31
°
γ angle
65.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2GaIr3
Er
2.00 · 33.3%
Ga
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.8604
eV/atom
Corrected total energy
-43.9002
eV
Raw total energy
-43.9002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

ErGaIr ErIr2

Computed at

2024-11-14 16:53:50.075366

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: agm034762696).

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 agm034762696
data_agm034762696
_cell_length_a     5.14696
_cell_length_b     5.14696
_cell_length_c     5.14696
_cell_angle_alpha  65.30686
_cell_angle_beta   65.30686
_cell_angle_gamma  65.30686
_cell_volume       107.55595
_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 0.62720 0.62720 0.62720 1.00000
  Er2 Er 0.37280 0.37280 0.37280 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
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