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ErAl2GaNi4

Alexandria ALEX

Alex-ID: agm004800564 · Space group: R-3m (#166)

Basic Information

Formula
ErAl2GaNi4
Alex-ID
agm004800564
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.54
ų
Cell a
4.0698
Å
Cell b
4.0698
Å
Cell c
8.3902
Å
α angle
75.96
°
β angle
75.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl2GaNi4
Er
1.00 · 12.5%
Al
2.00 · 25.0%
Ga
1.00 · 12.5%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.5189
eV/atom
Corrected total energy
-42.3697
eV
Raw total energy
-42.3697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0587
eV
DOS at Fermi level
2.8611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Er3Ga5Ni6 Er3(GaNi3)2 AlNi

Computed at

2022-07-12 07:55:10.489292

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: agm004800564).

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 agm004800564
data_agm004800564
_cell_length_a     4.06982
_cell_length_b     4.06982
_cell_length_c     8.39021
_cell_angle_alpha  75.96386
_cell_angle_beta   75.96386
_cell_angle_gamma  60.00000
_cell_volume       115.53611
_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
  Al1 Al 0.75860 0.75860 0.72419 1.00000
  Al2 Al 0.24140 0.24140 0.27581 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.40278 0.40278 0.79167 1.00000
  Ni2 Ni 0.86821 0.86821 0.39537 1.00000
  Ni3 Ni 0.13179 0.13179 0.60463 1.00000
  Ni4 Ni 0.59722 0.59722 0.20833 1.00000
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