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BaNaLiAu

Alexandria ALEX

Alex-ID: agm005189978 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
BaNaLiAu
Alex-ID
agm005189978
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
259.73
ų
Cell a
4.4682
Å
Cell b
4.4682
Å
Cell c
13.0098
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaLiAu
Ba
2.00 · 25.0%
Na
2.00 · 25.0%
Li
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.3431
eV/atom
Corrected total energy
-19.6105
eV
Raw total energy
-19.6105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
3.1755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1571_spg129

Decomposition

Ba2NaAu2 Ba3Na3Au Li3Au Na

Computed at

2022-07-10 13:43:49.065849

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: agm005189978).

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 agm005189978
data_agm005189978
_cell_length_a     4.46816
_cell_length_b     4.46816
_cell_length_c     13.00982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.73407
_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 0.75000 0.75000 0.22548 1.00000
  Ba2 Ba 0.25000 0.25000 0.77452 1.00000
  Na1 Na 0.25000 0.75000 0.50000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.75000 0.25000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.00000 1.00000
  Au1 Au 0.75000 0.75000 0.87869 1.00000
  Au2 Au 0.25000 0.25000 0.12131 1.00000
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