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Er3(Cu2Ni)2

Alexandria ALEX

Alex-ID: agm005605657 · Space group: C2/m (#12)

Basic Information

Formula
Er3(Cu2Ni)2
Alex-ID
agm005605657
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.65
ų
Cell a
4.0711
Å
Cell b
5.4917
Å
Cell c
8.1549
Å
α angle
70.13
°
β angle
75.55
°
γ angle
68.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(Cu2Ni)2
Er
3.00 · 33.3%
Cu
4.00 · 44.4%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.2871
eV/atom
Corrected total energy
-44.4799
eV
Raw total energy
-44.4799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Er2CuNi2 ErCu2 Er2Cu4Ni3

Computed at

2023-06-27 17:59:38.928268

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: agm005605657).

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 agm005605657
data_agm005605657
_cell_length_a     4.07109
_cell_length_b     5.49174
_cell_length_c     8.15493
_cell_angle_alpha  70.12890
_cell_angle_beta   75.54561
_cell_angle_gamma  68.24395
_cell_volume       157.65070
_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 0.32354 0.69795 0.65498 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.67646 0.30205 0.34502 1.00000
  Cu1 Cu 0.27917 0.38228 0.05938 1.00000
  Cu2 Cu 0.72083 0.61772 0.94062 1.00000
  Cu3 Cu 0.04188 0.29464 0.62160 1.00000
  Cu4 Cu 0.95812 0.70536 0.37840 1.00000
  Ni1 Ni 0.39728 0.93646 0.26898 1.00000
  Ni2 Ni 0.60272 0.06354 0.73102 1.00000
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