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NaRePd

Alexandria ALEX

Alex-ID: agm003114591 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaRePd
Alex-ID
agm003114591
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.69
ų
Cell a
5.1315
Å
Cell b
7.3580
Å
Cell c
2.6945
Å
α angle
85.80
°
β angle
89.05
°
γ angle
82.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaRePd
Na
2.00 · 33.3%
Pd
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5113
eV/atom
Formation energy
0.4201
eV/atom
Corrected total energy
-35.3993
eV
Raw total energy
-35.3993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1314
eV
DOS at Fermi level
3.6354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_706_spg6

Decomposition

Na6Pd7 Na2Pd Re

Computed at

2015-05-08 20:54:45

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: agm003114591).

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 agm003114591
data_agm003114591
_cell_length_a     5.13148
_cell_length_b     7.35797
_cell_length_c     2.69449
_cell_angle_alpha  85.80215
_cell_angle_beta   89.05004
_cell_angle_gamma  82.91966
_cell_volume       100.68700
_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
  Na1 Na 0.47215 0.21267 0.00878 1.00000
  Na2 Na 0.60730 0.85389 0.60803 1.00000
  Pd1 Pd 0.09879 0.83790 0.06628 1.00000
  Pd2 Pd 0.40303 0.54189 0.53955 1.00000
  Re1 Re 0.98462 0.15956 0.47882 1.00000
  Re2 Re 0.91787 0.47283 0.12116 1.00000
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