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Gd3Sc2Cu7

Alexandria ALEX

Alex-ID: agm101106950 · Space group: R-3m (#166)

Basic Information

Formula
Gd3Sc2Cu7
Alex-ID
agm101106950
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.09
ų
Cell a
9.0574
Å
Cell b
9.0574
Å
Cell c
9.0574
Å
α angle
35.25
°
β angle
35.25
°
γ angle
35.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3Sc2Cu7
Gd
3.00 · 25.0%
Sc
2.00 · 16.7%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
-0.0991
eV/atom
Corrected total energy
-85.2146
eV
Raw total energy
-85.2146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
12.8545
Total magnetisation
21.9967
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

GdCu2 ScCu GdCu

Computed at

2025-05-17 11:57:24

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: agm101106950).

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 agm101106950
data_agm101106950
_cell_length_a     9.05739
_cell_length_b     9.05739
_cell_length_c     9.05739
_cell_angle_alpha  35.25042
_cell_angle_beta   35.25042
_cell_angle_gamma  35.25042
_cell_volume       221.08937
_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
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Gd2 Gd 0.86355 0.86355 0.86355 1.00000
  Gd3 Gd 0.13645 0.13645 0.13645 1.00000
  Sc1 Sc 0.66708 0.66708 0.66708 1.00000
  Sc2 Sc 0.33292 0.33292 0.33292 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.41008 0.41008 0.91630 1.00000
  Cu3 Cu 0.91630 0.41008 0.41008 1.00000
  Cu4 Cu 0.41008 0.91630 0.41008 1.00000
  Cu5 Cu 0.58992 0.58992 0.08370 1.00000
  Cu6 Cu 0.58992 0.08370 0.58992 1.00000
  Cu7 Cu 0.08370 0.58992 0.58992 1.00000
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