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Na2PrNdAu4

Alexandria ALEX

Alex-ID: agm030670169 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na2PrNdAu4
Alex-ID
agm030670169
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.61
ų
Cell a
8.8745
Å
Cell b
8.8745
Å
Cell c
8.8745
Å
α angle
33.50
°
β angle
33.50
°
γ angle
33.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PrNdAu4
Na
2.00 · 25.0%
Pr
1.00 · 12.5%
Nd
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.5903
eV/atom
Corrected total energy
-30.0262
eV
Raw total energy
-30.0262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
4.2054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Nd3Au4 PrAu2 Na2Au PrAu

Computed at

2025-07-01 05:52:02

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: agm030670169).

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 agm030670169
data_agm030670169
_cell_length_a     8.87445
_cell_length_b     8.87445
_cell_length_c     8.87445
_cell_angle_alpha  33.49804
_cell_angle_beta   33.49804
_cell_angle_gamma  33.49804
_cell_volume       189.60923
_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 0.24993 0.24993 0.24993 1.00000
  Na2 Na 0.75007 0.75007 0.75007 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.62389 0.62389 0.62389 1.00000
  Au2 Au 0.12512 0.12512 0.12512 1.00000
  Au3 Au 0.87488 0.87488 0.87488 1.00000
  Au4 Au 0.37611 0.37611 0.37611 1.00000
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