Navigation

HEAS Data Platform · Materials Science Database

ErGaNi

Alexandria ALEX

Alex-ID: agm005235255 · Space group: C2/m (#12)

Basic Information

Formula
ErGaNi
Alex-ID
agm005235255
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.21
ų
Cell a
5.2937
Å
Cell b
5.2937
Å
Cell c
6.7963
Å
α angle
54.97
°
β angle
54.97
°
γ angle
46.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGaNi
Er
2.00 · 33.3%
Ga
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.6151
eV/atom
Corrected total energy
-30.4428
eV
Raw total energy
-30.4428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
4.6094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

ErGaNi

Computed at

2023-04-20 21:46:13.462281

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: agm005235255).

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 agm005235255
data_agm005235255
_cell_length_a     5.29365
_cell_length_b     5.29365
_cell_length_c     6.79625
_cell_angle_alpha  54.96661
_cell_angle_beta   54.96661
_cell_angle_gamma  46.07465
_cell_volume       107.20985
_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 0.55847 0.55847 0.18639 1.00000
  Er2 Er 0.44153 0.44153 0.81361 1.00000
  Ga1 Ga 0.17717 0.17717 0.40239 1.00000
  Ga2 Ga 0.82283 0.82283 0.59761 1.00000
  Ni1 Ni 0.84492 0.84492 0.19840 1.00000
  Ni2 Ni 0.15508 0.15508 0.80160 1.00000
Get direct link