Navigation

HEAS Data Platform · Materials Science Database

Er2CoIr3

Alexandria ALEX

Alex-ID: agm005685268 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Er2CoIr3
Alex-ID
agm005685268
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
205.50
ų
Cell a
5.3432
Å
Cell b
5.3432
Å
Cell c
8.3115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2CoIr3
Er
4.00 · 33.3%
Co
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.6999
eV/atom
Corrected total energy
-94.0633
eV
Raw total energy
-94.0633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0628
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Er2CoIr3

Computed at

2023-08-17 10:13:27.708367

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: agm005685268).

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 agm005685268
data_agm005685268
_cell_length_a     5.34319
_cell_length_b     5.34319
_cell_length_c     8.31149
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.49971
_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 0.66667 0.33333 0.43533 1.00000
  Er2 Er 0.33333 0.66667 0.56467 1.00000
  Er3 Er 0.33333 0.66667 0.93533 1.00000
  Er4 Er 0.66667 0.33333 0.06467 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.16754 0.33509 0.25000 1.00000
  Ir2 Ir 0.33509 0.16754 0.75000 1.00000
  Ir3 Ir 0.83246 0.66491 0.75000 1.00000
  Ir4 Ir 0.16754 0.83246 0.25000 1.00000
  Ir5 Ir 0.83246 0.16754 0.75000 1.00000
  Ir6 Ir 0.66491 0.83246 0.25000 1.00000
Get direct link