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EuIr3

Alexandria ALEX

Alex-ID: agm002147446 · Space group: R-3m (#166)

Basic Information

Formula
EuIr3
Alex-ID
agm002147446
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.96
ų
Cell a
5.3206
Å
Cell b
5.3206
Å
Cell c
10.1032
Å
α angle
74.73
°
β angle
74.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuIr3
Eu
3.00 · 25.0%
Ir
9.00 · 75.0%

Energy & Stability

Energy above hull
0.4256
eV/atom
Formation energy
0.0559
eV/atom
Corrected total energy
-109.9017
eV
Raw total energy
-109.9017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9046
Total magnetisation
19.0338
μB

Additional Information

Prototype ID

AB3_456_spg166

Decomposition

EuIr2 Ir

Computed at

2018-07-07 19:41:22

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: agm002147446).

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 agm002147446
data_agm002147446
_cell_length_a     5.32055
_cell_length_b     5.32055
_cell_length_c     10.10319
_cell_angle_alpha  74.73341
_cell_angle_beta   74.73341
_cell_angle_gamma  60.00000
_cell_volume       235.96079
_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
  Eu1 Eu 0.00000 0.00000 0.00000 1.00000
  Eu2 Eu 0.19501 0.19501 0.41498 1.00000
  Eu3 Eu 0.80499 0.80499 0.58502 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.35202 0.35202 0.94393 1.00000
  Ir3 Ir 0.64798 0.64798 0.05607 1.00000
  Ir4 Ir 0.74595 0.23564 0.27246 1.00000
  Ir5 Ir 0.23564 0.74595 0.27246 1.00000
  Ir6 Ir 0.74595 0.74595 0.27246 1.00000
  Ir7 Ir 0.25405 0.25405 0.72754 1.00000
  Ir8 Ir 0.25405 0.76436 0.72754 1.00000
  Ir9 Ir 0.76436 0.25405 0.72754 1.00000
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