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KHo(GaBr3)2

Alexandria ALEX

Alex-ID: agm004955331 · Space group: R3 (#146)

Basic Information

Formula
KHo(GaBr3)2
Alex-ID
agm004955331
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
368.48
ų
Cell a
7.8279
Å
Cell b
7.8282
Å
Cell c
8.2899
Å
α angle
61.79
°
β angle
61.79
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHo(GaBr3)2
K
1.00 · 10.0%
Ho
1.00 · 10.0%
Ga
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-1.3207
eV/atom
Corrected total energy
-34.9834
eV
Raw total energy
-34.9834
eV

Electronic Structure

Indirect band gap
3.2412
eV
Direct band gap
3.2819
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

KGaBr3 HoBr3 Ga

Computed at

2022-07-24 00:29:26.091581

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: agm004955331).

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 agm004955331
data_agm004955331
_cell_length_a     7.82788
_cell_length_b     7.82816
_cell_length_c     8.28988
_cell_angle_alpha  61.79373
_cell_angle_beta   61.79210
_cell_angle_gamma  59.95061
_cell_volume       368.48455
_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
  K1 K 0.81510 0.81532 0.55424 1.00000
  Ho1 Ho 0.32456 0.32454 0.02626 1.00000
  Ga1 Ga 0.51634 0.51625 0.45136 1.00000
  Ga2 Ga 0.01027 0.01042 0.96895 1.00000
  Br1 Br 0.56827 0.22780 0.23785 1.00000
  Br2 Br 0.22774 0.96591 0.23801 1.00000
  Br3 Br 0.96582 0.56873 0.23778 1.00000
  Br4 Br 0.39759 0.69750 0.76668 1.00000
  Br5 Br 0.69792 0.13752 0.76709 1.00000
  Br6 Br 0.13799 0.39763 0.76699 1.00000
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