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Er3In2Ir

Alexandria ALEX

Alex-ID: agm043739366 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er3In2Ir
Alex-ID
agm043739366
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
143.27
ų
Cell a
3.4729
Å
Cell b
3.4729
Å
Cell c
11.8790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3In2Ir
Er
3.00 · 50.0%
In
2.00 · 33.3%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.6037
eV/atom
Corrected total energy
-31.7112
eV
Raw total energy
-31.7112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
3.8664
Total magnetisation
-0.1991
μB

Additional Information

Prototype ID

AB2C3_4749_spg47

Decomposition

Er4InIr Er11In9Ir4

Computed at

2025-04-15 05:47:52

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: agm043739366).

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 agm043739366
data_agm043739366
_cell_length_a     3.47289
_cell_length_b     3.47289
_cell_length_c     11.87899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.27187
_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
  Er2 Er 0.00000 0.00000 0.63658 1.00000
  Er3 Er 0.00000 0.00000 0.36342 1.00000
  In1 In 0.50000 0.50000 0.82311 1.00000
  In2 In 0.50000 0.50000 0.17689 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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