Navigation

HEAS Data Platform · Materials Science Database

Nd8Ga2Au

Alexandria ALEX

Alex-ID: agm003530653 · Space group: C2/m (#12)

Basic Information

Formula
Nd8Ga2Au
Alex-ID
agm003530653
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.47
ų
Cell a
5.1277
Å
Cell b
6.9081
Å
Cell c
9.9114
Å
α angle
102.53
°
β angle
104.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ga2Au
Nd
8.00 · 72.7%
Ga
2.00 · 18.2%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.3212
eV/atom
Corrected total energy
-51.0480
eV
Raw total energy
-51.0480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Nd5Ga3 Nd2Au Nd

Computed at

2022-03-15 07:19:24.676239

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: agm003530653).

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 agm003530653
data_agm003530653
_cell_length_a     5.12766
_cell_length_b     6.90812
_cell_length_c     9.91136
_cell_angle_alpha  102.52850
_cell_angle_beta   104.99151
_cell_angle_gamma  90.00000
_cell_volume       330.47339
_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 0.40660 0.53354 0.81321 1.00000
  Nd2 Nd 0.65889 0.97765 0.31777 1.00000
  Nd3 Nd 0.79210 0.68353 0.58421 1.00000
  Nd4 Nd 0.97682 0.22863 0.95365 1.00000
  Nd5 Nd 0.20790 0.31647 0.41579 1.00000
  Nd6 Nd 0.34111 0.02235 0.68223 1.00000
  Nd7 Nd 0.59340 0.46646 0.18679 1.00000
  Nd8 Nd 0.02318 0.77137 0.04636 1.00000
  Ga1 Ga 0.81380 0.24923 0.62761 1.00000
  Ga2 Ga 0.18620 0.75077 0.37239 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
Get direct link