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NaPAu

Alexandria ALEX

Alex-ID: agm002109656 · Space group: C2/m (#12)

Basic Information

Formula
NaPAu
Alex-ID
agm002109656
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.86
ų
Cell a
5.4609
Å
Cell b
5.4718
Å
Cell c
5.8468
Å
α angle
114.29
°
β angle
96.66
°
γ angle
115.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPAu
Na
2.00 · 33.3%
P
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.3459
eV/atom
Corrected total energy
-22.0878
eV
Raw total energy
-22.0878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5067
eV
DOS at Fermi level
0.4326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5517_spg2

Decomposition

Na2PAu PAu

Computed at

2021-11-11 12:53:31.979570

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: agm002109656).

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 agm002109656
data_agm002109656
_cell_length_a     5.46089
_cell_length_b     5.47178
_cell_length_c     5.84683
_cell_angle_alpha  114.29312
_cell_angle_beta   96.65803
_cell_angle_gamma  115.75585
_cell_volume       133.85733
_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 0.37714 0.25968 0.13721 1.00000
  Na2 Na 0.62286 0.74032 0.86279 1.00000
  P1 P 0.00483 0.68292 0.18797 1.00000
  P2 P 0.99517 0.31708 0.81203 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
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