Navigation

HEAS Data Platform · Materials Science Database

Nd12Ga6C

Alexandria ALEX

Alex-ID: agm003691007 · Space group: R-3 (#148)

Basic Information

Formula
Nd12Ga6C
Alex-ID
agm003691007
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
550.35
ų
Cell a
8.2162
Å
Cell b
8.2162
Å
Cell c
8.2162
Å
α angle
94.01
°
β angle
94.01
°
γ angle
94.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Ga6C
Nd
12.00 · 63.2%
Ga
6.00 · 31.6%
C
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.3219
eV/atom
Corrected total energy
-90.7836
eV
Raw total energy
-90.7836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_45_spg148

Decomposition

Nd5Ga3 Nd4C5 Nd

Computed at

2022-04-11 21:39:21.609854

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: agm003691007).

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 agm003691007
data_agm003691007
_cell_length_a     8.21617
_cell_length_b     8.21617
_cell_length_c     8.21617
_cell_angle_alpha  94.01329
_cell_angle_beta   94.01329
_cell_angle_gamma  94.01329
_cell_volume       550.35360
_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 0.81048 0.57606 0.45185 1.00000
  Nd2 Nd 0.45185 0.81048 0.57606 1.00000
  Nd3 Nd 0.57606 0.45185 0.81048 1.00000
  Nd4 Nd 0.18952 0.42394 0.54815 1.00000
  Nd5 Nd 0.54815 0.18952 0.42394 1.00000
  Nd6 Nd 0.42394 0.54815 0.18952 1.00000
  Nd7 Nd 0.96649 0.07269 0.30016 1.00000
  Nd8 Nd 0.92731 0.69984 0.03351 1.00000
  Nd9 Nd 0.69984 0.03351 0.92731 1.00000
  Nd10 Nd 0.03351 0.92731 0.69984 1.00000
  Nd11 Nd 0.07269 0.30016 0.96649 1.00000
  Nd12 Nd 0.30016 0.96649 0.07269 1.00000
  Ga1 Ga 0.65428 0.85322 0.26476 1.00000
  Ga2 Ga 0.73524 0.34572 0.14678 1.00000
  Ga3 Ga 0.14678 0.73524 0.34572 1.00000
  Ga4 Ga 0.34572 0.14678 0.73524 1.00000
  Ga5 Ga 0.26476 0.65428 0.85322 1.00000
  Ga6 Ga 0.85322 0.26476 0.65428 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
Get direct link