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Er3(CuNi2)2

Alexandria ALEX

Alex-ID: agm005668727 · Space group: C2/m (#12)

Basic Information

Formula
Er3(CuNi2)2
Alex-ID
agm005668727
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.66
ų
Cell a
4.1029
Å
Cell b
5.1342
Å
Cell c
7.9887
Å
α angle
99.66
°
β angle
90.00
°
γ angle
113.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(CuNi2)2
Er
3.00 · 33.3%
Cu
2.00 · 22.2%
Ni
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.3719
eV/atom
Corrected total energy
-48.4908
eV
Raw total energy
-48.4908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

Er2CuNi2 Er3Cu2Ni7 Er2Cu4Ni3

Computed at

2023-06-27 18:33:19.109182

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: agm005668727).

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 agm005668727
data_agm005668727
_cell_length_a     4.10290
_cell_length_b     5.13419
_cell_length_c     7.98869
_cell_angle_alpha  99.65624
_cell_angle_beta   90.00000
_cell_angle_gamma  113.55104
_cell_volume       151.66064
_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 0.38003 0.76007 0.62530 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.61997 0.23993 0.37470 1.00000
  Cu1 Cu 0.30604 0.61208 0.23252 1.00000
  Cu2 Cu 0.69396 0.38792 0.76748 1.00000
  Ni1 Ni 0.72822 0.45644 0.08002 1.00000
  Ni2 Ni 0.08725 0.17450 0.63218 1.00000
  Ni3 Ni 0.91275 0.82550 0.36782 1.00000
  Ni4 Ni 0.27178 0.54356 0.91998 1.00000
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