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NaAuBr4

Alexandria ALEX

Alex-ID: agm003733862 · Space group: I4/mcm (#140)

Basic Information

Formula
NaAuBr4
Alex-ID
agm003733862
Elements
3
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
372.00
ų
Cell a
7.4921
Å
Cell b
7.5327
Å
Cell c
8.4566
Å
α angle
116.45
°
β angle
116.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAuBr4
Na
2.00 · 16.7%
Au
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.5795
eV/atom
Corrected total energy
-29.5303
eV
Raw total energy
-29.5303
eV

Electronic Structure

Indirect band gap
0.6894
eV
Direct band gap
0.7774
eV
DOS at Fermi level
-0.3691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

NaAuBr4

Computed at

2022-04-18 17:05:31.851686

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: agm003733862).

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 agm003733862
data_agm003733862
_cell_length_a     7.49207
_cell_length_b     7.53269
_cell_length_c     8.45658
_cell_angle_alpha  116.44728
_cell_angle_beta   116.13776
_cell_angle_gamma  90.00000
_cell_volume       372.00326
_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 0.75000 0.74941 0.00000 1.00000
  Na2 Na 0.25000 0.25059 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.69983 0.53891 0.23998 1.00000
  Br2 Br 0.53896 0.03767 0.23817 1.00000
  Br3 Br 0.19983 0.70107 0.23998 1.00000
  Br4 Br 0.03896 0.20049 0.23817 1.00000
  Br5 Br 0.46104 0.96233 0.76183 1.00000
  Br6 Br 0.30017 0.46109 0.76002 1.00000
  Br7 Br 0.96104 0.79951 0.76183 1.00000
  Br8 Br 0.80017 0.29893 0.76002 1.00000
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