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HoTeBr

Alexandria ALEX

Alex-ID: agm005653087 · Space group: I-4m2 (#119)

Basic Information

Formula
HoTeBr
Alex-ID
agm005653087
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
202.69
ų
Cell a
4.1447
Å
Cell b
4.1447
Å
Cell c
12.1574
Å
α angle
99.81
°
β angle
99.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTeBr
Ho
2.00 · 33.3%
Te
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-1.5192
eV/atom
Corrected total energy
-27.9014
eV
Raw total energy
-27.9014
eV

Electronic Structure

Indirect band gap
0.4366
eV
Direct band gap
0.4366
eV
DOS at Fermi level
0.0212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_830_spg1

Decomposition

Ho2Te3 HoBr3

Computed at

2023-06-17 01:18:35.749254

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: agm005653087).

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 agm005653087
data_agm005653087
_cell_length_a     4.14470
_cell_length_b     4.14470
_cell_length_c     12.15743
_cell_angle_alpha  99.81454
_cell_angle_beta   99.81454
_cell_angle_gamma  90.00000
_cell_volume       202.68740
_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 0.59198 0.09198 0.18395 1.00000
  Ho2 Ho 0.90802 0.40802 0.81605 1.00000
  Te1 Te 0.04611 0.54611 0.09222 1.00000
  Te2 Te 0.45389 0.95389 0.90778 1.00000
  Br1 Br 0.67686 0.67686 0.35371 1.00000
  Br2 Br 0.32314 0.32314 0.64629 1.00000
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