Ho(AgBr2)3

Alexandria ALEX

Alex-ID: agm003579484 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Ho(AgBr2)3

Alex-ID

agm003579484

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

587.55

Å³

Cell a

7.3083

Cell b

7.1924

Cell c

11.1825

α angle

90.00

β angle

91.67

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho(AgBr2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0568

eV/atom

Formation energy

-0.9013

eV/atom

Corrected total energy

-64.3641

Raw total energy

-64.3641

Electronic Structure

Indirect band gap

2.1580

Direct band gap

2.2170

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_172_spg14

Decomposition

AgBr HoBr3

Computed at

2022-03-28 02:16:53.091999

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: agm003579484).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003579484
data_agm003579484
_cell_length_a     7.30831
_cell_length_b     7.19240
_cell_length_c     11.18246
_cell_angle_alpha  90.00000
_cell_angle_beta   91.67303
_cell_angle_gamma  90.00000
_cell_volume       587.54737
_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 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.47682 0.97888 0.75845 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.52318 0.02112 0.24155 1.00000
  Ag4 Ag 0.97682 0.52112 0.25845 1.00000
  Ag5 Ag 0.00000 0.00000 0.50000 1.00000
  Ag6 Ag 0.02318 0.47888 0.74155 1.00000
  Br1 Br 0.66431 0.17254 0.94219 1.00000
  Br2 Br 0.65680 0.17396 0.58707 1.00000
  Br3 Br 0.61479 0.39295 0.26869 1.00000
  Br4 Br 0.38521 0.60705 0.73131 1.00000
  Br5 Br 0.34320 0.82604 0.41293 1.00000
  Br6 Br 0.33569 0.82746 0.05781 1.00000
  Br7 Br 0.16431 0.32746 0.44219 1.00000
  Br8 Br 0.15680 0.32604 0.08707 1.00000
  Br9 Br 0.11479 0.10705 0.76869 1.00000
  Br10 Br 0.88521 0.89295 0.23131 1.00000
  Br11 Br 0.84320 0.67396 0.91293 1.00000
  Br12 Br 0.83569 0.67254 0.55781 1.00000

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