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Nd2Ga13

Alexandria ALEX

Alex-ID: agm005529397 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Ga13
Alex-ID
agm005529397
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
337.38
ų
Cell a
7.2951
Å
Cell b
7.2951
Å
Cell c
8.4454
Å
α angle
64.41
°
β angle
64.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ga13
Nd
2.00 · 13.3%
Ga
13.00 · 86.7%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
-0.1426
eV/atom
Corrected total energy
-51.0651
eV
Raw total energy
-51.0651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_24_spg166

Decomposition

NdGa6 Ga

Computed at

2023-05-29 23:17:22.265779

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: agm005529397).

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 agm005529397
data_agm005529397
_cell_length_a     7.29515
_cell_length_b     7.29515
_cell_length_c     8.44536
_cell_angle_alpha  64.41164
_cell_angle_beta   64.41164
_cell_angle_gamma  60.00000
_cell_volume       337.37905
_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 0.26744 0.26744 0.19767 1.00000
  Nd2 Nd 0.73256 0.73256 0.80233 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.65695 0.24060 0.86186 1.00000
  Ga3 Ga 0.24060 0.24060 0.86186 1.00000
  Ga4 Ga 0.24060 0.65695 0.86186 1.00000
  Ga5 Ga 0.75940 0.34305 0.13814 1.00000
  Ga6 Ga 0.34305 0.75940 0.13814 1.00000
  Ga7 Ga 0.75940 0.75940 0.13814 1.00000
  Ga8 Ga 0.64877 0.99735 0.35652 1.00000
  Ga9 Ga 0.99735 0.99735 0.35652 1.00000
  Ga10 Ga 0.99735 0.64877 0.35652 1.00000
  Ga11 Ga 0.00265 0.35123 0.64348 1.00000
  Ga12 Ga 0.35123 0.00265 0.64348 1.00000
  Ga13 Ga 0.00265 0.00265 0.64348 1.00000
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