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Na2Au2Br7

Alexandria ALEX

Alex-ID: agm003317892 · Space group: C2/m (#12)

Basic Information

Formula
Na2Au2Br7
Alex-ID
agm003317892
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.91
ų
Cell a
5.3989
Å
Cell b
8.7971
Å
Cell c
8.7971
Å
α angle
115.50
°
β angle
98.62
°
γ angle
98.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Au2Br7
Na
2.00 · 18.2%
Au
2.00 · 18.2%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
-0.5394
eV/atom
Corrected total energy
-26.8360
eV
Raw total energy
-26.8360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.8784
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

A2B2C7_273_spg12

Decomposition

NaAuBr4 AuBr NaBr

Computed at

2022-01-22 10:44:05.426644

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: agm003317892).

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 agm003317892
data_agm003317892
_cell_length_a     5.39893
_cell_length_b     8.79710
_cell_length_c     8.79710
_cell_angle_alpha  115.50254
_cell_angle_beta   98.62477
_cell_angle_gamma  98.62477
_cell_volume       361.90954
_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 0.29665 0.70335 1.00000
  Na2 Na 0.50000 0.70335 0.29665 1.00000
  Au1 Au 0.22824 0.77434 0.77434 1.00000
  Au2 Au 0.77176 0.22566 0.22566 1.00000
  Br1 Br 0.26377 0.58778 0.91892 1.00000
  Br2 Br 0.73623 0.08108 0.41222 1.00000
  Br3 Br 0.73623 0.41222 0.08108 1.00000
  Br4 Br 0.26377 0.91892 0.58778 1.00000
  Br5 Br 0.27763 0.40454 0.40454 1.00000
  Br6 Br 0.00000 0.00000 0.00000 1.00000
  Br7 Br 0.72237 0.59546 0.59546 1.00000
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