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CaAuBr5

Alexandria ALEX

Alex-ID: agm003758481 · Space group: C2/c (#15)

Basic Information

Formula
CaAuBr5
Alex-ID
agm003758481
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
483.79
ų
Cell a
7.3405
Å
Cell b
7.3405
Å
Cell c
14.6571
Å
α angle
51.75
°
β angle
51.75
°
γ angle
71.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAuBr5
Ca
2.00 · 14.3%
Au
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.8863
eV/atom
Corrected total energy
-39.6958
eV
Raw total energy
-39.6958
eV

Electronic Structure

Indirect band gap
0.4717
eV
Direct band gap
0.5043
eV
DOS at Fermi level
-0.6542
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC5_415_spg15

Decomposition

AuBr3 CaBr2

Computed at

2022-04-19 14:07:01.510267

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: agm003758481).

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 agm003758481
data_agm003758481
_cell_length_a     7.34053
_cell_length_b     7.34053
_cell_length_c     14.65713
_cell_angle_alpha  51.75349
_cell_angle_beta   51.75349
_cell_angle_gamma  71.86981
_cell_volume       483.78507
_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
  Ca1 Ca 0.69877 0.30123 0.25000 1.00000
  Ca2 Ca 0.30123 0.69877 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.60225 0.78526 0.17990 1.00000
  Br2 Br 0.37137 0.83744 0.47820 1.00000
  Br3 Br 0.78526 0.60225 0.67990 1.00000
  Br4 Br 0.01494 0.98506 0.25000 1.00000
  Br5 Br 0.16256 0.62863 0.02180 1.00000
  Br6 Br 0.83744 0.37137 0.97820 1.00000
  Br7 Br 0.98506 0.01494 0.75000 1.00000
  Br8 Br 0.21474 0.39775 0.32010 1.00000
  Br9 Br 0.62863 0.16256 0.52180 1.00000
  Br10 Br 0.39775 0.21474 0.82010 1.00000
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