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Er3In3Ir2

Alexandria ALEX

Alex-ID: agm003332072 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er3In3Ir2
Alex-ID
agm003332072
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.81
ų
Cell a
4.6719
Å
Cell b
5.1846
Å
Cell c
8.3053
Å
α angle
101.54
°
β angle
106.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3In3Ir2
Er
3.00 · 37.5%
In
3.00 · 37.5%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.5410
eV/atom
Corrected total energy
-44.0475
eV
Raw total energy
-44.0475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
4.4442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

Er5(In2Ir)2 ErIn3 ErInIr

Computed at

2022-01-22 19:37:50.591002

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: agm003332072).

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 agm003332072
data_agm003332072
_cell_length_a     4.67192
_cell_length_b     5.18465
_cell_length_c     8.30530
_cell_angle_alpha  101.54095
_cell_angle_beta   106.33548
_cell_angle_gamma  90.00000
_cell_volume       188.80968
_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 0.17000 0.59315 0.34001 1.00000
  Er2 Er 0.83000 0.40685 0.65999 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 0.63057 0.08162 0.26114 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.36943 0.91838 0.73886 1.00000
  Ir1 Ir 0.21625 0.12254 0.43250 1.00000
  Ir2 Ir 0.78375 0.87746 0.56750 1.00000
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