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Gd(NbAl2)2

Alexandria ALEX

Alex-ID: agm077932059 · Space group: I4/mmm (#139)

Basic Information

Formula
Gd(NbAl2)2
Alex-ID
agm077932059
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.64
ų
Cell a
5.6155
Å
Cell b
5.6155
Å
Cell c
5.6155
Å
α angle
103.76
°
β angle
103.76
°
γ angle
121.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd(NbAl2)2
Gd
1.00 · 14.3%
Nb
2.00 · 28.6%
Al
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.4218
eV/atom
Corrected total energy
-52.1553
eV
Raw total energy
-52.1553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.7578
Total magnetisation
7.2444
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

GdAl2 Nb2Al NbAl3

Computed at

2025-01-08 23:01:17

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: agm077932059).

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 agm077932059
data_agm077932059
_cell_length_a     5.61555
_cell_length_b     5.61555
_cell_length_c     5.61555
_cell_angle_alpha  103.75536
_cell_angle_beta   103.75536
_cell_angle_gamma  121.63098
_cell_volume       131.63555
_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
  Nb1 Nb 0.25000 0.75000 0.50000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.69432 0.69432 0.38864 1.00000
  Al2 Al 0.30568 0.30568 0.61136 1.00000
  Al3 Al 0.30568 0.69432 0.00000 1.00000
  Al4 Al 0.69432 0.30568 0.00000 1.00000
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