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NaAg2AuBr8

Alexandria ALEX

Alex-ID: agm066533192 · Space group: P2/m (#10)

Basic Information

Formula
NaAg2AuBr8
Alex-ID
agm066533192
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
420.35
ų
Cell a
6.7610
Å
Cell b
7.7673
Å
Cell c
8.0069
Å
α angle
90.00
°
β angle
88.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAg2AuBr8
Na
1.00 · 8.3%
Ag
2.00 · 16.7%
Au
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.3924
eV/atom
Corrected total energy
-28.3906
eV
Raw total energy
-28.3906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.3892
Total magnetisation
1.2123
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

NaAuBr4 Br AgBr

Computed at

2024-12-31 12:02:04

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: agm066533192).

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 agm066533192
data_agm066533192
_cell_length_a     6.76101
_cell_length_b     7.76730
_cell_length_c     8.00695
_cell_angle_alpha  90.00000
_cell_angle_beta   88.57400
_cell_angle_gamma  90.00000
_cell_volume       420.35276
_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 0.50000 1.00000
  Ag1 Ag 0.00000 0.24656 0.00000 1.00000
  Ag2 Ag 0.00000 0.75344 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.72887 0.77988 0.38031 1.00000
  Br2 Br 0.77814 0.00000 0.88750 1.00000
  Br3 Br 0.27113 0.77988 0.61969 1.00000
  Br4 Br 0.27113 0.22012 0.61969 1.00000
  Br5 Br 0.22186 0.00000 0.11250 1.00000
  Br6 Br 0.72887 0.22012 0.38031 1.00000
  Br7 Br 0.78794 0.50000 0.87961 1.00000
  Br8 Br 0.21206 0.50000 0.12039 1.00000
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