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Gd3Er7Sc2

Alexandria ALEX

Alex-ID: agm101235367 · Space group: R32 (#155)

Basic Information

Formula
Gd3Er7Sc2
Alex-ID
agm101235367
Elements
3
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
363.45
ų
Cell a
6.1481
Å
Cell b
6.1481
Å
Cell c
11.6637
Å
α angle
74.65
°
β angle
105.35
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3Er7Sc2
Gd
3.00 · 25.0%
Er
7.00 · 58.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
0.0140
eV/atom
Corrected total energy
-86.6780
eV
Raw total energy
-86.6780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.9311
Total magnetisation
23.5269
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

GdEr Er Sc

Computed at

2025-05-17 12:04:55

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: agm101235367).

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 agm101235367
data_agm101235367
_cell_length_a     6.14810
_cell_length_b     6.14810
_cell_length_c     11.66367
_cell_angle_alpha  74.65203
_cell_angle_beta   105.34797
_cell_angle_gamma  120.02662
_cell_volume       363.44891
_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 0.00004 0.00004 0.00000 1.00000
  Gd2 Gd 0.16622 0.83388 0.49850 1.00000
  Gd3 Gd 0.83388 0.16622 0.50150 1.00000
  Er1 Er 0.49996 0.49996 0.50000 1.00000
  Er2 Er 0.08145 0.58049 0.24338 1.00000
  Er3 Er 0.74300 0.91845 0.24339 1.00000
  Er4 Er 0.41932 0.25694 0.24339 1.00000
  Er5 Er 0.91845 0.74300 0.75661 1.00000
  Er6 Er 0.25694 0.41932 0.75661 1.00000
  Er7 Er 0.58049 0.08145 0.75662 1.00000
  Sc1 Sc 0.33342 0.66652 0.00032 1.00000
  Sc2 Sc 0.66652 0.33342 0.99968 1.00000
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