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ErIn3Ir2

Alexandria ALEX

Alex-ID: agm020068972 · Space group: Cmcm (#63)

Basic Information

Formula
ErIn3Ir2
Alex-ID
agm020068972
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
250.91
ų
Cell a
6.5336
Å
Cell b
6.5336
Å
Cell c
5.8820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErIn3Ir2
Er
2.00 · 16.7%
In
6.00 · 50.0%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.3763
eV/atom
Corrected total energy
-65.7032
eV
Raw total energy
-65.7032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
6.0505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4718_spg2

Decomposition

ErInIr In3Ir ErIr2

Computed at

2025-04-14 01:40:45

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: agm020068972).

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 agm020068972
data_agm020068972
_cell_length_a     6.53365
_cell_length_b     6.53365
_cell_length_c     5.88196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.20070
_cell_volume       250.90698
_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 0.59187 0.59187 0.25000 1.00000
  Er2 Er 0.40813 0.40813 0.75000 1.00000
  In1 In 0.57571 0.90834 0.75000 1.00000
  In2 In 0.90834 0.57571 0.75000 1.00000
  In3 In 0.42429 0.09166 0.25000 1.00000
  In4 In 0.05655 0.05655 0.75000 1.00000
  In5 In 0.94345 0.94345 0.25000 1.00000
  In6 In 0.09166 0.42429 0.25000 1.00000
  Ir1 Ir 0.24485 0.75515 0.00000 1.00000
  Ir2 Ir 0.24485 0.75515 0.50000 1.00000
  Ir3 Ir 0.75515 0.24485 0.50000 1.00000
  Ir4 Ir 0.75515 0.24485 0.00000 1.00000
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