Navigation

HEAS Data Platform · Materials Science Database

Er6Sc8Cu

Alexandria ALEX

Alex-ID: agm073000299 · Space group: R-3 (#148)

Basic Information

Formula
Er6Sc8Cu
Alex-ID
agm073000299
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
398.11
ų
Cell a
7.6917
Å
Cell b
7.6917
Å
Cell c
7.6917
Å
α angle
71.66
°
β angle
71.66
°
γ angle
71.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Sc8Cu
Er
6.00 · 40.0%
Sc
8.00 · 53.3%
Cu
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
0.0701
eV/atom
Corrected total energy
-81.1382
eV
Raw total energy
-81.1382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Sc2Cu Er Sc

Computed at

2024-10-07 07:05:04.854715

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: agm073000299).

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 agm073000299
data_agm073000299
_cell_length_a     7.69171
_cell_length_b     7.69171
_cell_length_c     7.69171
_cell_angle_alpha  71.66346
_cell_angle_beta   71.66346
_cell_angle_gamma  71.66346
_cell_volume       398.10800
_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 0.17228 0.61539 0.45074 1.00000
  Er2 Er 0.45074 0.17228 0.61539 1.00000
  Er3 Er 0.61539 0.45074 0.17228 1.00000
  Er4 Er 0.82772 0.38461 0.54926 1.00000
  Er5 Er 0.54926 0.82772 0.38461 1.00000
  Er6 Er 0.38461 0.54926 0.82772 1.00000
  Sc1 Sc 0.24449 0.24449 0.24449 1.00000
  Sc2 Sc 0.75551 0.75551 0.75551 1.00000
  Sc3 Sc 0.89015 0.04219 0.34304 1.00000
  Sc4 Sc 0.34304 0.89015 0.04219 1.00000
  Sc5 Sc 0.04219 0.34304 0.89015 1.00000
  Sc6 Sc 0.10985 0.95781 0.65696 1.00000
  Sc7 Sc 0.65696 0.10985 0.95781 1.00000
  Sc8 Sc 0.95781 0.65696 0.10985 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Get direct link