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NaPAu

Alexandria ALEX

Alex-ID: agm002109657 · Space group: Cm (#8)

Basic Information

Formula
NaPAu
Alex-ID
agm002109657
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
312.20
ų
Cell a
5.5130
Å
Cell b
7.8499
Å
Cell c
8.4112
Å
α angle
90.00
°
β angle
120.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPAu
Na
4.00 · 33.3%
P
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.3399
eV/atom
Corrected total energy
-44.1044
eV
Raw total energy
-44.1044
eV

Electronic Structure

Indirect band gap
0.7679
eV
Direct band gap
1.2879
eV
DOS at Fermi level
-0.0729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6390_spg8

Decomposition

Na2PAu PAu

Computed at

2021-11-11 12:54:52.763734

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: agm002109657).

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 agm002109657
data_agm002109657
_cell_length_a     5.51303
_cell_length_b     7.84988
_cell_length_c     8.41117
_cell_angle_alpha  90.00000
_cell_angle_beta   120.94318
_cell_angle_gamma  90.00000
_cell_volume       312.20068
_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 0.08627 0.00000 0.91609 1.00000
  Na2 Na 0.08627 0.50000 0.41609 1.00000
  Na3 Na 0.81546 0.00000 0.45446 1.00000
  Na4 Na 0.81546 0.50000 0.95446 1.00000
  P1 P 0.19659 0.00000 0.32923 1.00000
  P2 P 0.19659 0.50000 0.82923 1.00000
  P3 P 0.47699 0.00000 0.64584 1.00000
  P4 P 0.47699 0.50000 0.14584 1.00000
  Au1 Au 0.33307 0.74773 0.23725 1.00000
  Au2 Au 0.33307 0.25227 0.23725 1.00000
  Au3 Au 0.33307 0.24773 0.73725 1.00000
  Au4 Au 0.33307 0.75227 0.73725 1.00000
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