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Ba3Na7Au4

Alexandria ALEX

Alex-ID: agm005702162 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Na7Au4
Alex-ID
agm005702162
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.13
ų
Cell a
4.7199
Å
Cell b
9.7080
Å
Cell c
10.5529
Å
α angle
73.83
°
β angle
77.08
°
γ angle
75.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Na7Au4
Ba
3.00 · 21.4%
Na
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.3547
eV/atom
Corrected total energy
-33.0767
eV
Raw total energy
-33.0767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Ba(NaAu)2 Ba2NaAu2 Na

Computed at

2023-06-29 16:59:38.687674

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: agm005702162).

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 agm005702162
data_agm005702162
_cell_length_a     4.71985
_cell_length_b     9.70798
_cell_length_c     10.55286
_cell_angle_alpha  73.83237
_cell_angle_beta   77.07772
_cell_angle_gamma  75.93093
_cell_volume       444.12539
_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
  Ba1 Ba 0.30002 0.17893 0.22103 1.00000
  Ba2 Ba 0.69998 0.82107 0.77897 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Na1 Na 0.32251 0.84972 0.50527 1.00000
  Na2 Na 0.48568 0.23805 0.79058 1.00000
  Na3 Na 0.83039 0.41301 0.92620 1.00000
  Na4 Na 0.67749 0.15028 0.49473 1.00000
  Na5 Na 0.16961 0.58699 0.07380 1.00000
  Na6 Na 0.00000 0.00000 0.00000 1.00000
  Na7 Na 0.51432 0.76195 0.20942 1.00000
  Au1 Au 0.65640 0.42669 0.26051 1.00000
  Au2 Au 0.34360 0.57331 0.73949 1.00000
  Au3 Au 0.88683 0.91092 0.31543 1.00000
  Au4 Au 0.11317 0.08908 0.68457 1.00000
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