Navigation

HEAS Data Platform · Materials Science Database

BaGd3Au2

Alexandria ALEX

Alex-ID: agm102216367 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
BaGd3Au2
Alex-ID
agm102216367
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
201.76
ų
Cell a
7.5744
Å
Cell b
7.5744
Å
Cell c
4.0599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGd3Au2
Ba
1.00 · 16.7%
Gd
3.00 · 50.0%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.4893
eV/atom
Corrected total energy
-53.6561
eV
Raw total energy
-53.6561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
11.4736
Total magnetisation
22.4175
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Ba3Au Gd2Au GdAu

Computed at

2025-05-17 13:21:12

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: agm102216367).

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 agm102216367
data_agm102216367
_cell_length_a     7.57439
_cell_length_b     7.57439
_cell_length_c     4.05995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97871
_cell_volume       201.76223
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Gd1 Gd 0.00000 0.50000 0.00000 1.00000
  Gd2 Gd 0.50000 0.50000 0.00000 1.00000
  Gd3 Gd 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.66671 0.33329 0.50000 1.00000
  Au2 Au 0.33329 0.66671 0.50000 1.00000
Get direct link