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Gd3Cd7Ni2

Alexandria ALEX

Alex-ID: agm101511158 · Space group: R-3m (#166)

Basic Information

Formula
Gd3Cd7Ni2
Alex-ID
agm101511158
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
267.86
ų
Cell a
9.7245
Å
Cell b
9.7245
Å
Cell c
9.7245
Å
α angle
34.84
°
β angle
34.84
°
γ angle
34.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3Cd7Ni2
Gd
3.00 · 25.0%
Cd
7.00 · 58.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.1703
eV/atom
Corrected total energy
-62.3189
eV
Raw total energy
-62.3189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0616
Total magnetisation
22.7314
μB

Additional Information

Prototype ID

A2B3C7_116_spg166

Decomposition

GdCd3 GdCd2 GdCdNi4

Computed at

2025-05-17 05:42:11

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: agm101511158).

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 agm101511158
data_agm101511158
_cell_length_a     9.72447
_cell_length_b     9.72447
_cell_length_c     9.72447
_cell_angle_alpha  34.83706
_cell_angle_beta   34.83706
_cell_angle_gamma  34.83706
_cell_volume       267.86468
_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 0.85623 0.85623 0.85623 1.00000
  Gd3 Gd 0.14377 0.14377 0.14377 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.42171 0.42171 0.92660 1.00000
  Cd3 Cd 0.92660 0.42171 0.42171 1.00000
  Cd4 Cd 0.42171 0.92660 0.42171 1.00000
  Cd5 Cd 0.57829 0.57829 0.07340 1.00000
  Cd6 Cd 0.57829 0.07340 0.57829 1.00000
  Cd7 Cd 0.07340 0.57829 0.57829 1.00000
  Ni1 Ni 0.66609 0.66609 0.66609 1.00000
  Ni2 Ni 0.33391 0.33391 0.33391 1.00000
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