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Er12Co6Cu

Alexandria ALEX

Alex-ID: agm006129072 · Space group: Im-3 (#204)

Basic Information

Formula
Er12Co6Cu
Alex-ID
agm006129072
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
427.68
ų
Cell a
8.2208
Å
Cell b
8.2208
Å
Cell c
8.2208
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er12Co6Cu
Er
12.00 · 63.2%
Co
6.00 · 31.6%
Cu
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.1914
eV/atom
Corrected total energy
-105.2940
eV
Raw total energy
-105.2940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Er5Co2 ErCo ErCu

Computed at

2023-08-25 16:48:24.692532

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: agm006129072).

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 agm006129072
data_agm006129072
_cell_length_a     8.22079
_cell_length_b     8.22079
_cell_length_c     8.22079
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       427.68032
_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 0.30030 0.10636 0.80606 1.00000
  Er2 Er 0.30030 0.49423 0.19394 1.00000
  Er3 Er 0.69970 0.50577 0.80606 1.00000
  Er4 Er 0.69970 0.89364 0.19394 1.00000
  Er5 Er 0.10636 0.80606 0.30030 1.00000
  Er6 Er 0.49423 0.19394 0.30030 1.00000
  Er7 Er 0.50577 0.80606 0.69970 1.00000
  Er8 Er 0.89364 0.19394 0.69970 1.00000
  Er9 Er 0.80606 0.30030 0.10636 1.00000
  Er10 Er 0.19394 0.30030 0.49423 1.00000
  Er11 Er 0.80606 0.69970 0.50577 1.00000
  Er12 Er 0.19394 0.69970 0.89364 1.00000
  Co1 Co 0.38519 0.50000 0.88519 1.00000
  Co2 Co 0.61481 0.50000 0.11481 1.00000
  Co3 Co 0.50000 0.88519 0.38519 1.00000
  Co4 Co 0.50000 0.11481 0.61481 1.00000
  Co5 Co 0.88519 0.38519 0.50000 1.00000
  Co6 Co 0.11481 0.61481 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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