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Ba3(AsAu)4

Alexandria ALEX

Alex-ID: agm003380940 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(AsAu)4
Alex-ID
agm003380940
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.69
ų
Cell a
4.7716
Å
Cell b
4.6093
Å
Cell c
13.6679
Å
α angle
80.28
°
β angle
80.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(AsAu)4
Ba
3.00 · 27.3%
As
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.7248
eV/atom
Corrected total energy
-45.4491
eV
Raw total energy
-45.4491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1037
eV
DOS at Fermi level
2.0361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

As2Au BaAsAu Au

Computed at

2022-02-09 01:21:40.617855

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: agm003380940).

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 agm003380940
data_agm003380940
_cell_length_a     4.77164
_cell_length_b     4.60929
_cell_length_c     13.66790
_cell_angle_alpha  80.28213
_cell_angle_beta   80.02682
_cell_angle_gamma  89.99921
_cell_volume       291.68717
_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 0.15407 0.64994 0.70006 1.00000
  Ba2 Ba 0.84597 0.35009 0.29993 1.00000
  Ba3 Ba 0.00001 0.00001 0.00001 1.00000
  As1 As 0.55769 0.54908 0.90161 1.00000
  As2 As 0.44234 0.45094 0.09841 1.00000
  As3 As 0.25746 0.80421 0.39166 1.00000
  As4 As 0.74253 0.19582 0.60835 1.00000
  Au1 Au 0.59651 0.09768 0.80448 1.00000
  Au2 Au 0.29829 0.25456 0.49082 1.00000
  Au3 Au 0.70179 0.74548 0.50915 1.00000
  Au4 Au 0.40349 0.90234 0.19553 1.00000
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