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ErNi3Ir2

Alexandria ALEX

Alex-ID: agm034856897 · Space group: P6/mmm (#191)

Basic Information

Formula
ErNi3Ir2
Alex-ID
agm034856897
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
90.67
ų
Cell a
4.9952
Å
Cell b
4.9952
Å
Cell c
4.1960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNi3Ir2
Er
1.00 · 16.7%
Ni
3.00 · 50.0%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.2788
eV/atom
Corrected total energy
-41.3091
eV
Raw total energy
-41.3091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2549
Total magnetisation
1.0060
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

Ni ErIr2

Computed at

2024-09-14 11:18:18.030603

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: agm034856897).

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 agm034856897
data_agm034856897
_cell_length_a     4.99516
_cell_length_b     4.99516
_cell_length_c     4.19599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       90.66998
_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
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.33333 0.66667 0.00000 1.00000
  Ir2 Ir 0.66667 0.33333 0.00000 1.00000
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