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Mg2Au3Br7

Alexandria ALEX

Alex-ID: agm101366261 · Space group: P1 (#1)

Basic Information

Formula
Mg2Au3Br7
Alex-ID
agm101366261
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
425.45
ų
Cell a
7.1612
Å
Cell b
7.1455
Å
Cell c
15.1503
Å
α angle
49.16
°
β angle
48.78
°
γ angle
54.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Au3Br7
Mg
2.00 · 16.7%
Au
3.00 · 25.0%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.7068
eV/atom
Corrected total energy
-33.2133
eV
Raw total energy
-33.2133
eV

Electronic Structure

Indirect band gap
2.3309
eV
Direct band gap
2.5165
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_792_spg1

Decomposition

AuBr MgBr2

Computed at

2025-05-18 22:54:48

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: agm101366261).

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 agm101366261
data_agm101366261
_cell_length_a     7.16122
_cell_length_b     7.14547
_cell_length_c     15.15029
_cell_angle_alpha  49.15696
_cell_angle_beta   48.78270
_cell_angle_gamma  54.45037
_cell_volume       425.45156
_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
  Mg1 Mg 0.76811 0.63675 0.93655 1.00000
  Mg2 Mg 0.38951 0.17631 0.08058 1.00000
  Au1 Au 0.92677 0.02388 0.93112 1.00000
  Au2 Au 0.89933 0.11212 0.61066 1.00000
  Au3 Au 0.90111 0.11297 0.41019 1.00000
  Br1 Br 0.61286 0.41519 0.50666 1.00000
  Br2 Br 0.95346 0.56206 0.08055 1.00000
  Br3 Br 0.17282 0.82705 0.30688 1.00000
  Br4 Br 0.53763 0.28787 0.15341 1.00000
  Br5 Br 0.16938 0.81323 0.72317 1.00000
  Br6 Br 0.77651 0.48930 0.80831 1.00000
  Br7 Br 0.39250 0.04326 0.95193 1.00000
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