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Ho5BTe4

Alexandria ALEX

Alex-ID: agm003659699 · Space group: I4 (#79)

Basic Information

Formula
Ho5BTe4
Alex-ID
agm003659699
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
272.33
ų
Cell a
5.9979
Å
Cell b
7.3755
Å
Cell c
7.3755
Å
α angle
80.48
°
β angle
66.01
°
γ angle
66.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5BTe4
Ho
5.00 · 50.0%
B
1.00 · 10.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-1.1163
eV/atom
Corrected total energy
-53.2995
eV
Raw total energy
-53.2995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Ho6BTe5 HoB2 Ho

Computed at

2022-04-06 04:39:27.112352

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: agm003659699).

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 agm003659699
data_agm003659699
_cell_length_a     5.99792
_cell_length_b     7.37548
_cell_length_c     7.37548
_cell_angle_alpha  80.48337
_cell_angle_beta   66.00777
_cell_angle_gamma  66.00777
_cell_volume       272.32890
_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 0.91057 0.34276 0.84079 1.00000
  Ho2 Ho 0.25332 0.84079 0.65724 1.00000
  Ho3 Ho 0.75135 0.15921 0.34276 1.00000
  Ho4 Ho 0.09411 0.65724 0.15921 1.00000
  Ho5 Ho 0.47301 0.00000 0.00000 1.00000
  B1 B 0.02109 0.00000 0.00000 1.00000
  Te1 Te 0.41498 0.39601 0.77745 1.00000
  Te2 Te 0.81099 0.77745 0.60399 1.00000
  Te3 Te 0.19243 0.22255 0.39601 1.00000
  Te4 Te 0.58844 0.60399 0.22255 1.00000
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