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HEAS Data Platform · Materials Science Database

Er6CoNi2

Alexandria ALEX

Alex-ID: agm005644831 · Space group: C2/m (#12)

Basic Information

Formula
Er6CoNi2
Alex-ID
agm005644831
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.98
ų
Cell a
3.9505
Å
Cell b
6.8879
Å
Cell c
8.4796
Å
α angle
81.04
°
β angle
76.53
°
γ angle
73.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6CoNi2
Er
6.00 · 66.7%
Co
1.00 · 11.1%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.2276
eV/atom
Corrected total energy
-48.1174
eV
Raw total energy
-48.1174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5259
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_944_spg12

Decomposition

Er3Co Er3Ni ErNi

Computed at

2023-07-06 22:20:25.152391

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: agm005644831).

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 agm005644831
data_agm005644831
_cell_length_a     3.95047
_cell_length_b     6.88787
_cell_length_c     8.47956
_cell_angle_alpha  81.04308
_cell_angle_beta   76.52972
_cell_angle_gamma  73.33531
_cell_volume       213.97923
_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 0.01241 0.15869 0.81648 1.00000
  Er2 Er 0.27191 0.32847 0.12771 1.00000
  Er3 Er 0.72809 0.67153 0.87229 1.00000
  Er4 Er 0.35757 0.76260 0.52226 1.00000
  Er5 Er 0.64243 0.23740 0.47774 1.00000
  Er6 Er 0.98759 0.84131 0.18352 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.40160 0.43922 0.75758 1.00000
  Ni2 Ni 0.59840 0.56078 0.24242 1.00000
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