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K2HoBr9

Alexandria ALEX

Alex-ID: agm101636017 · Space group: P1 (#1)

Basic Information

Formula
K2HoBr9
Alex-ID
agm101636017
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
436.88
ų
Cell a
4.1062
Å
Cell b
11.1612
Å
Cell c
9.9238
Å
α angle
74.02
°
β angle
90.64
°
γ angle
92.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HoBr9
K
2.00 · 16.7%
Ho
1.00 · 8.3%
Br
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-1.1541
eV/atom
Corrected total energy
-35.6876
eV
Raw total energy
-35.6876
eV

Electronic Structure

Indirect band gap
1.7589
eV
Direct band gap
1.7630
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_550_spg1

Decomposition

K3HoBr6 HoBr3 Br

Computed at

2025-05-19 20:52:09

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: agm101636017).

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 agm101636017
data_agm101636017
_cell_length_a     4.10618
_cell_length_b     11.16120
_cell_length_c     9.92384
_cell_angle_alpha  74.02309
_cell_angle_beta   90.64248
_cell_angle_gamma  92.31905
_cell_volume       436.88170
_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 0.35712 0.58619 0.18659 1.00000
  K2 K 0.34624 0.53575 0.69813 1.00000
  Ho1 Ho 0.76752 0.09738 0.06212 1.00000
  Br1 Br 0.24184 0.91173 0.10522 1.00000
  Br2 Br 0.85093 0.51047 0.96238 1.00000
  Br3 Br 0.84998 0.48073 0.45769 1.00000
  Br4 Br 0.29385 0.20666 0.20431 1.00000
  Br5 Br 0.28466 0.22346 0.85513 1.00000
  Br6 Br 0.72747 0.95862 0.39103 1.00000
  Br7 Br 0.77737 0.76476 0.86307 1.00000
  Br8 Br 0.79433 0.73327 0.42618 1.00000
  Br9 Br 0.70867 0.99097 0.78815 1.00000
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