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Er2Cu3Ni2

Alexandria ALEX

Alex-ID: agm009643129 · Space group: C2/m (#12)

Basic Information

Formula
Er2Cu3Ni2
Alex-ID
agm009643129
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.55
ų
Cell a
5.0305
Å
Cell b
5.0305
Å
Cell c
6.3368
Å
α angle
80.79
°
β angle
80.79
°
γ angle
45.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Cu3Ni2
Er
2.00 · 28.6%
Cu
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.2872
eV/atom
Corrected total energy
-35.1836
eV
Raw total energy
-35.1836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Er2CuNi2 ErCu2 Er2Cu4Ni3

Computed at

2024-05-10 06:33:19.560316

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: agm009643129).

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 agm009643129
data_agm009643129
_cell_length_a     5.03045
_cell_length_b     5.03045
_cell_length_c     6.33677
_cell_angle_alpha  80.79398
_cell_angle_beta   80.79398
_cell_angle_gamma  45.45583
_cell_volume       112.55411
_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 0.61910 0.61910 0.17303 1.00000
  Er2 Er 0.38090 0.38090 0.82697 1.00000
  Cu1 Cu 0.30341 0.30341 0.38671 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.69659 0.69659 0.61329 1.00000
  Ni1 Ni 0.08969 0.08969 0.83988 1.00000
  Ni2 Ni 0.91031 0.91031 0.16012 1.00000
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