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Er2CoCu

Alexandria ALEX

Alex-ID: agm005608564 · Space group: P2_1/m (#11)

Basic Information

Formula
Er2CoCu
Alex-ID
agm005608564
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
159.98
ų
Cell a
4.0475
Å
Cell b
5.5196
Å
Cell c
7.6640
Å
α angle
110.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2CoCu
Er
4.00 · 50.0%
Co
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.2430
eV/atom
Corrected total energy
-42.7632
eV
Raw total energy
-42.7632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
7.0708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7948_spg63

Decomposition

ErCo ErCu

Computed at

2023-07-11 23:19:28.657560

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: agm005608564).

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 agm005608564
data_agm005608564
_cell_length_a     4.04754
_cell_length_b     5.51959
_cell_length_c     7.66403
_cell_angle_alpha  110.87532
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.98105
_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 0.75000 0.21396 0.43796 1.00000
  Er2 Er 0.25000 0.78604 0.56204 1.00000
  Er3 Er 0.25000 0.77702 0.07879 1.00000
  Er4 Er 0.75000 0.22298 0.92121 1.00000
  Co1 Co 0.75000 0.64012 0.28234 1.00000
  Co2 Co 0.25000 0.35988 0.71766 1.00000
  Cu1 Cu 0.25000 0.35569 0.21312 1.00000
  Cu2 Cu 0.75000 0.64431 0.78688 1.00000
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