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DyHoBr6

Alexandria ALEX

Alex-ID: agm005789084 · Space group: C2/m (#12)

Basic Information

Formula
DyHoBr6
Alex-ID
agm005789084
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.39
ų
Cell a
7.5402
Å
Cell b
7.5402
Å
Cell c
6.9345
Å
α angle
97.84
°
β angle
97.84
°
γ angle
125.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHoBr6
Dy
1.00 · 12.5%
Ho
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-1.8377
eV/atom
Corrected total energy
-33.9210
eV
Raw total energy
-33.9210
eV

Electronic Structure

Indirect band gap
3.3724
eV
Direct band gap
3.4555
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_23_spg12

Decomposition

HoBr3 DyBr3

Computed at

2023-07-24 16:21:37.149393

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: agm005789084).

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 agm005789084
data_agm005789084
_cell_length_a     7.54017
_cell_length_b     7.54017
_cell_length_c     6.93447
_cell_angle_alpha  97.84302
_cell_angle_beta   97.84302
_cell_angle_gamma  125.26576
_cell_volume       307.39108
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.60545 0.89217 0.74897 1.00000
  Br2 Br 0.89217 0.60545 0.74897 1.00000
  Br3 Br 0.10783 0.39455 0.25103 1.00000
  Br4 Br 0.39455 0.10783 0.25103 1.00000
  Br5 Br 0.25010 0.25010 0.74919 1.00000
  Br6 Br 0.74990 0.74990 0.25081 1.00000
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