Nd3Ga5Pd6

Alexandria ALEX

Alex-ID: agm005709735 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula

Nd3Ga5Pd6

Alex-ID

agm005709735

Elements

Sites

Space group

Pmmn (#59)

Crystal system

orthorhombic

Volume

541.43

Å³

Cell a

4.3165

Cell b

9.5485

Cell c

13.1363

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3Ga5Pd6

6.00 · 21.4%

10.00 · 35.7%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0286

eV/atom

Formation energy

-0.7881

eV/atom

Corrected total energy

-143.3082

Raw total energy

-143.3082

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0082

DOS at Fermi level

17.6230

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

Nd(GaPd)2 NdGaPd2

Computed at

2023-06-30 08:48:31.021139

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: agm005709735).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005709735
data_agm005709735
_cell_length_a     4.31653
_cell_length_b     9.54851
_cell_length_c     13.13631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       541.43154
_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 0.24725 0.68078 1.00000
  Nd2 Nd 0.50000 0.75275 0.18078 1.00000
  Nd3 Nd 0.50000 0.75275 0.81922 1.00000
  Nd4 Nd 0.00000 0.24912 0.00000 1.00000
  Nd5 Nd 0.50000 0.75088 0.50000 1.00000
  Nd6 Nd 0.00000 0.24725 0.31922 1.00000
  Ga1 Ga 0.00000 0.53281 0.88607 1.00000
  Ga2 Ga 0.00000 0.86325 0.66288 1.00000
  Ga3 Ga 0.00000 0.82864 0.00000 1.00000
  Ga4 Ga 0.50000 0.46719 0.61393 1.00000
  Ga5 Ga 0.50000 0.17136 0.50000 1.00000
  Ga6 Ga 0.00000 0.53281 0.11393 1.00000
  Ga7 Ga 0.50000 0.46719 0.38607 1.00000
  Ga8 Ga 0.00000 0.86325 0.33712 1.00000
  Ga9 Ga 0.50000 0.13675 0.83712 1.00000
  Ga10 Ga 0.50000 0.13675 0.16288 1.00000
  Pd1 Pd 0.00000 0.99383 0.83924 1.00000
  Pd2 Pd 0.50000 0.00617 0.66076 1.00000
  Pd3 Pd 0.50000 0.40508 0.80487 1.00000
  Pd4 Pd 0.50000 0.52066 0.00000 1.00000
  Pd5 Pd 0.00000 0.47934 0.50000 1.00000
  Pd6 Pd 0.00000 0.59492 0.69513 1.00000
  Pd7 Pd 0.00000 0.59492 0.30487 1.00000
  Pd8 Pd 0.50000 0.98835 0.00000 1.00000
  Pd9 Pd 0.00000 0.99383 0.16076 1.00000
  Pd10 Pd 0.50000 0.40508 0.19513 1.00000
  Pd11 Pd 0.00000 0.01165 0.50000 1.00000
  Pd12 Pd 0.50000 0.00617 0.33924 1.00000

Get direct link