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HoAg2Br5

Alexandria ALEX

Alex-ID: agm005877863 · Space group: P1 (#1)

Basic Information

Formula
HoAg2Br5
Alex-ID
agm005877863
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
283.55
ų
Cell a
5.6589
Å
Cell b
7.5257
Å
Cell c
7.6155
Å
α angle
83.00
°
β angle
69.19
°
γ angle
69.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAg2Br5
Ho
1.00 · 12.5%
Ag
2.00 · 25.0%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-1.0525
eV/atom
Corrected total energy
-27.0650
eV
Raw total energy
-27.0650
eV

Electronic Structure

Indirect band gap
2.5511
eV
Direct band gap
2.6655
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_666_spg8

Decomposition

AgBr HoBr3

Computed at

2023-09-06 17:39:17

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: agm005877863).

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 agm005877863
data_agm005877863
_cell_length_a     5.65894
_cell_length_b     7.52567
_cell_length_c     7.61546
_cell_angle_alpha  82.99606
_cell_angle_beta   69.18736
_cell_angle_gamma  69.28204
_cell_volume       283.55222
_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
  Ho1 Ho 0.05510 0.03414 0.04442 1.00000
  Ag1 Ag 0.55410 0.55588 0.00176 1.00000
  Ag2 Ag 0.56707 0.03151 0.54122 1.00000
  Br1 Br 0.79891 0.26440 0.36233 1.00000
  Br2 Br 0.03328 0.35454 0.81387 1.00000
  Br3 Br 0.10128 0.70619 0.26156 1.00000
  Br4 Br 0.32631 0.80088 0.71726 1.00000
  Br5 Br 0.56396 0.02946 0.03458 1.00000
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