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HfAg3Br5

Alexandria ALEX

Alex-ID: agm072736613 · Space group: Cm (#8)

Basic Information

Formula
HfAg3Br5
Alex-ID
agm072736613
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
300.45
ų
Cell a
3.7770
Å
Cell b
7.3379
Å
Cell c
11.5359
Å
α angle
97.05
°
β angle
99.44
°
γ angle
104.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAg3Br5
Hf
1.00 · 11.1%
Ag
3.00 · 33.3%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-0.6749
eV/atom
Corrected total energy
-32.9454
eV
Raw total energy
-32.9454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5536
eV
DOS at Fermi level
2.0848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1273_spg1

Decomposition

AgBr HfBr4 Ag

Computed at

2024-09-23 17:23:27.302953

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: agm072736613).

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 agm072736613
data_agm072736613
_cell_length_a     3.77695
_cell_length_b     7.33787
_cell_length_c     11.53586
_cell_angle_alpha  97.05305
_cell_angle_beta   99.44255
_cell_angle_gamma  104.72791
_cell_volume       300.45140
_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
  Hf1 Hf 0.94454 0.99129 0.00893 1.00000
  Ag1 Ag 0.19089 0.04322 0.45257 1.00000
  Ag2 Ag 0.71132 0.92692 0.60767 1.00000
  Ag3 Ag 0.02404 0.66905 0.48880 1.00000
  Br1 Br 0.35213 0.39622 0.41592 1.00000
  Br2 Br 0.93838 0.16488 0.82610 1.00000
  Br3 Br 0.95226 0.82417 0.18914 1.00000
  Br4 Br 0.27208 0.74956 0.90293 1.00000
  Br5 Br 0.61435 0.23469 0.10795 1.00000
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