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HEAS Data Platform · Materials Science Database

ErCo2Ni3

Alexandria ALEX

Alex-ID: agm032608158 · Space group: Cmmm (#65)

Basic Information

Formula
ErCo2Ni3
Alex-ID
agm032608158
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
81.37
ų
Cell a
4.9123
Å
Cell b
4.9123
Å
Cell c
3.9791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCo2Ni3
Er
1.00 · 16.7%
Co
2.00 · 33.3%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.2407
eV/atom
Corrected total energy
-37.6065
eV
Raw total energy
-37.6065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
7.0497
Total magnetisation
3.9581
μB

Additional Information

Prototype ID

AB2C3_490_spg12

Decomposition

ErNi3 Co

Computed at

2024-09-14 10:52:08.697254

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: agm032608158).

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 agm032608158
data_agm032608158
_cell_length_a     4.91229
_cell_length_b     4.91229
_cell_length_c     3.97908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.06582
_cell_volume       81.36901
_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 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.16892 0.83108 0.00000 1.00000
  Ni2 Ni 0.83108 0.16892 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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