Navigation

HEAS Data Platform · Materials Science Database

Nd(GaAu3)2

Alexandria ALEX

Alex-ID: agm005657613 · Space group: C2/m (#12)

Basic Information

Formula
Nd(GaAu3)2
Alex-ID
agm005657613
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.52
ų
Cell a
5.4944
Å
Cell b
6.0591
Å
Cell c
6.0591
Å
α angle
66.05
°
β angle
85.45
°
γ angle
85.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(GaAu3)2
Nd
1.00 · 11.1%
Ga
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.3416
eV/atom
Corrected total energy
-33.5700
eV
Raw total energy
-33.5700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_652_spg12

Decomposition

GaAu GaAu2 Nd14Au51

Computed at

2023-07-07 04:44:54.902363

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: agm005657613).

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 agm005657613
data_agm005657613
_cell_length_a     5.49440
_cell_length_b     6.05911
_cell_length_c     6.05910
_cell_angle_alpha  66.04749
_cell_angle_beta   85.44744
_cell_angle_gamma  85.44743
_cell_volume       183.51543
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.13609 0.59665 0.59665 1.00000
  Ga2 Ga 0.86391 0.40335 0.40335 1.00000
  Au1 Au 0.24978 0.04393 0.48874 1.00000
  Au2 Au 0.75022 0.95607 0.51126 1.00000
  Au3 Au 0.75022 0.51126 0.95607 1.00000
  Au4 Au 0.50000 0.76543 0.23457 1.00000
  Au5 Au 0.50000 0.23457 0.76543 1.00000
  Au6 Au 0.24978 0.48874 0.04393 1.00000
Get direct link