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GdZrAg4

Alexandria ALEX

Alex-ID: agm001189232 · Space group: F-43m (#216)

Basic Information

Formula
GdZrAg4
Alex-ID
agm001189232
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
126.06
ų
Cell a
5.6282
Å
Cell b
5.6282
Å
Cell c
5.6282
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdZrAg4
Gd
1.00 · 16.7%
Zr
1.00 · 16.7%
Ag
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2098
eV/atom
Formation energy
0.0268
eV/atom
Corrected total energy
-33.8732
eV
Raw total energy
-33.8732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7409
Total magnetisation
8.1341
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

GdAg4 GdAg2 ZrAg

Computed at

2021-05-12 08:37:04

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: agm001189232).

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 agm001189232
data_agm001189232
_cell_length_a     5.62816
_cell_length_b     5.62816
_cell_length_c     5.62816
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       126.06175
_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
  Zr1 Zr 0.25000 0.25000 0.25000 1.00000
  Ag1 Ag 0.62463 0.62463 0.12612 1.00000
  Ag2 Ag 0.62463 0.12612 0.62463 1.00000
  Ag3 Ag 0.62463 0.62463 0.62463 1.00000
  Ag4 Ag 0.12612 0.62463 0.62463 1.00000
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