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Er3In3IrRh2

Alexandria ALEX

Alex-ID: agm034302232 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Er3In3IrRh2
Alex-ID
agm034302232
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
379.61
ų
Cell a
7.5109
Å
Cell b
7.5109
Å
Cell c
7.7701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3In3IrRh2
Er
6.00 · 33.3%
In
6.00 · 33.3%
Ir
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.7407
eV/atom
Corrected total energy
-104.4555
eV
Raw total energy
-104.4555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_125_spg1

Decomposition

ErInRh Er3In3Ir2Rh

Computed at

2025-02-22 03:23:10

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: agm034302232).

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 agm034302232
data_agm034302232
_cell_length_a     7.51088
_cell_length_b     7.51088
_cell_length_c     7.77011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       379.61137
_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 0.74238 0.07044 0.50000 1.00000
  Er2 Er 0.32806 0.25762 0.50000 1.00000
  Er3 Er 0.92956 0.67194 0.50000 1.00000
  Er4 Er 0.32785 0.25751 0.00000 1.00000
  Er5 Er 0.74249 0.07034 0.00000 1.00000
  Er6 Er 0.92966 0.67215 0.00000 1.00000
  In1 In 0.59020 0.66371 0.25000 1.00000
  In2 In 0.07351 0.40980 0.25000 1.00000
  In3 In 0.33629 0.92649 0.25000 1.00000
  In4 In 0.59020 0.66371 0.75000 1.00000
  In5 In 0.07351 0.40980 0.75000 1.00000
  In6 In 0.33629 0.92649 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.74986 1.00000
  Ir2 Ir 0.00000 0.00000 0.25014 1.00000
  Rh1 Rh 0.33333 0.66667 0.50000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000
  Rh3 Rh 0.66667 0.33333 0.24979 1.00000
  Rh4 Rh 0.66667 0.33333 0.75021 1.00000
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