Navigation

HEAS Data Platform · Materials Science Database

Gd3Be2Cu7

Alexandria ALEX

Alex-ID: agm101110930 · Space group: R-3m (#166)

Basic Information

Formula
Gd3Be2Cu7
Alex-ID
agm101110930
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.83
ų
Cell a
8.4212
Å
Cell b
8.4212
Å
Cell c
8.4212
Å
α angle
36.14
°
β angle
36.14
°
γ angle
36.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3Be2Cu7
Gd
3.00 · 25.0%
Be
2.00 · 16.7%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.1342
eV/atom
Corrected total energy
-80.4256
eV
Raw total energy
-80.4256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.0569
Total magnetisation
21.4334
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

Be2Cu GdCu2

Computed at

2025-05-15 13:07:59

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: agm101110930).

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 agm101110930
data_agm101110930
_cell_length_a     8.42121
_cell_length_b     8.42121
_cell_length_c     8.42121
_cell_angle_alpha  36.13985
_cell_angle_beta   36.13985
_cell_angle_gamma  36.13985
_cell_volume       185.83316
_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 0.85512 0.85512 0.85512 1.00000
  Gd3 Gd 0.14488 0.14488 0.14488 1.00000
  Be1 Be 0.66945 0.66945 0.66945 1.00000
  Be2 Be 0.33055 0.33055 0.33055 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.42702 0.42702 0.92067 1.00000
  Cu3 Cu 0.92067 0.42702 0.42702 1.00000
  Cu4 Cu 0.42702 0.92067 0.42702 1.00000
  Cu5 Cu 0.57298 0.57298 0.07933 1.00000
  Cu6 Cu 0.57298 0.07933 0.57298 1.00000
  Cu7 Cu 0.07933 0.57298 0.57298 1.00000
Get direct link