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Ho(AgBr2)4

Alexandria ALEX

Alex-ID: agm098089308 · Space group: P-3m1 (#164)

Basic Information

Formula
Ho(AgBr2)4
Alex-ID
agm098089308
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
401.22
ų
Cell a
6.8843
Å
Cell b
8.2026
Å
Cell c
8.1979
Å
α angle
119.92
°
β angle
89.62
°
γ angle
90.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(AgBr2)4
Ho
1.00 · 7.7%
Ag
4.00 · 30.8%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.7514
eV/atom
Corrected total energy
-39.1352
eV
Raw total energy
-39.1352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

AgBr Br HoBr3

Computed at

2025-06-02 11:28:06

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: agm098089308).

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 agm098089308
data_agm098089308
_cell_length_a     6.88430
_cell_length_b     8.20257
_cell_length_c     8.19790
_cell_angle_alpha  119.91660
_cell_angle_beta   89.61853
_cell_angle_gamma  90.55909
_cell_volume       401.22284
_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 0.50002 0.00001 0.00018 1.00000
  Ag1 Ag 0.99998 0.00006 0.99969 1.00000
  Ag2 Ag 0.00008 0.99994 0.49986 1.00000
  Ag3 Ag 0.00080 0.49998 0.00001 1.00000
  Ag4 Ag 0.99910 0.50005 0.50009 1.00000
  Br1 Br 0.73807 0.83932 0.67826 1.00000
  Br2 Br 0.73792 0.84071 0.16009 1.00000
  Br3 Br 0.82453 0.33220 0.66735 1.00000
  Br4 Br 0.73808 0.32294 0.16083 1.00000
  Br5 Br 0.26188 0.67708 0.83900 1.00000
  Br6 Br 0.17547 0.66768 0.33329 1.00000
  Br7 Br 0.26251 0.15923 0.83970 1.00000
  Br8 Br 0.26155 0.16079 0.32164 1.00000
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