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Er2Co3Cu

Alexandria ALEX

Alex-ID: agm017155757 · Space group: Cm (#8)

Basic Information

Formula
Er2Co3Cu
Alex-ID
agm017155757
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
100.41
ų
Cell a
5.2842
Å
Cell b
5.2842
Å
Cell c
6.6664
Å
α angle
55.24
°
β angle
124.76
°
γ angle
136.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Co3Cu
Er
2.00 · 33.3%
Co
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.1535
eV/atom
Corrected total energy
-35.5781
eV
Raw total energy
-35.5781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
4.9283
Total magnetisation
2.3640
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

ErCo2 ErCu2

Computed at

2025-04-13 15:00:39

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: agm017155757).

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 agm017155757
data_agm017155757
_cell_length_a     5.28419
_cell_length_b     5.28419
_cell_length_c     6.66644
_cell_angle_alpha  55.23776
_cell_angle_beta   124.76224
_cell_angle_gamma  136.94523
_cell_volume       100.41099
_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 0.43960 0.56040 0.20751 1.00000
  Er2 Er 0.56644 0.43356 0.81280 1.00000
  Co1 Co 0.21565 0.78435 0.58971 1.00000
  Co2 Co 0.12484 0.87516 0.16964 1.00000
  Co3 Co 0.84683 0.15317 0.81352 1.00000
  Cu1 Cu 0.80526 0.19474 0.40683 1.00000
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