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ErCu11Ni

Alexandria ALEX

Alex-ID: agm005697855 · Space group: C2/m (#12)

Basic Information

Formula
ErCu11Ni
Alex-ID
agm005697855
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.33
ų
Cell a
4.8133
Å
Cell b
6.4515
Å
Cell c
6.4614
Å
α angle
81.61
°
β angle
68.13
°
γ angle
66.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCu11Ni
Er
1.00 · 7.7%
Cu
11.00 · 84.6%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.0412
eV/atom
Corrected total energy
-56.6417
eV
Raw total energy
-56.6417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0776
eV
DOS at Fermi level
4.4725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Er2Cu7 Er2Cu4Ni3 Cu

Computed at

2023-06-29 15:42:13.559694

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: agm005697855).

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 agm005697855
data_agm005697855
_cell_length_a     4.81329
_cell_length_b     6.45147
_cell_length_c     6.46144
_cell_angle_alpha  81.61020
_cell_angle_beta   68.13244
_cell_angle_gamma  66.93742
_cell_volume       171.32623
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.27908 0.22125 0.22023 1.00000
  Cu2 Cu 0.72092 0.77875 0.77977 1.00000
  Cu3 Cu 0.50069 0.77875 0.22023 1.00000
  Cu4 Cu 0.49931 0.22125 0.77977 1.00000
  Cu5 Cu 0.36394 0.64370 0.64864 1.00000
  Cu6 Cu 0.63606 0.35630 0.35136 1.00000
  Cu7 Cu 0.98742 0.35630 0.64864 1.00000
  Cu8 Cu 0.01258 0.64370 0.35136 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
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