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Ba3NaAu4

Alexandria ALEX

Alex-ID: agm005992369 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba3NaAu4
Alex-ID
agm005992369
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
241.16
ų
Cell a
3.9901
Å
Cell b
3.9901
Å
Cell c
15.1472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3NaAu4
Na
1.00 · 12.5%
Au
4.00 · 50.0%
Ba
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.5990
eV/atom
Corrected total energy
-24.9888
eV
Raw total energy
-24.9888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

BaAu2 Ba2NaAu2

Computed at

2023-09-30 13:18:24.373285

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: agm005992369).

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 agm005992369
data_agm005992369
_cell_length_a     3.99015
_cell_length_b     3.99015
_cell_length_c     15.14721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.16266
_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 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.90293 1.00000
  Au2 Au 0.00000 0.00000 0.09707 1.00000
  Au3 Au 0.00000 0.00000 0.36658 1.00000
  Au4 Au 0.00000 0.00000 0.63342 1.00000
  Ba1 Ba 0.50000 0.50000 0.22983 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.50000 0.50000 0.77017 1.00000
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