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Hf4B2Te

Alexandria ALEX

Alex-ID: agm003458680 · Space group: Imma (#74)

Basic Information

Formula
Hf4B2Te
Alex-ID
agm003458680
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
277.78
ų
Cell a
7.1922
Å
Cell b
7.1923
Å
Cell c
7.1940
Å
α angle
119.93
°
β angle
109.07
°
γ angle
100.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4B2Te
Hf
8.00 · 57.1%
B
4.00 · 28.6%
Te
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3579
eV/atom
Formation energy
-0.2976
eV/atom
Corrected total energy
-116.7865
eV
Raw total energy
-116.7865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0774
eV
DOS at Fermi level
6.1651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_906_spg74

Decomposition

Hf3Te2 HfB2 Hf

Computed at

2022-02-28 17:00:24.095293

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: agm003458680).

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 agm003458680
data_agm003458680
_cell_length_a     7.19215
_cell_length_b     7.19225
_cell_length_c     7.19405
_cell_angle_alpha  119.93073
_cell_angle_beta   109.07498
_cell_angle_gamma  100.02308
_cell_volume       277.77954
_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
  Hf1 Hf 0.87290 0.16892 0.29610 1.00000
  Hf2 Hf 0.37712 0.58109 0.20392 1.00000
  Hf3 Hf 0.87283 0.57680 0.70391 1.00000
  Hf4 Hf 0.79947 0.12061 0.67867 1.00000
  Hf5 Hf 0.44193 0.12079 0.32131 1.00000
  Hf6 Hf 0.37716 0.17320 0.79608 1.00000
  Hf7 Hf 0.45053 0.62941 0.82134 1.00000
  Hf8 Hf 0.80807 0.62919 0.17867 1.00000
  B1 B 0.62499 0.37500 0.74999 1.00000
  B2 B 0.62501 0.87500 0.25000 1.00000
  B3 B 0.62500 0.37499 0.24999 1.00000
  B4 B 0.12500 0.37501 0.75001 1.00000
  Te1 Te 0.17276 0.67276 0.50001 1.00000
  Te2 Te 0.07724 0.07724 0.99999 1.00000
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