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Hf2Tc2Br

Alexandria ALEX

Alex-ID: agm002913115 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf2Tc2Br
Alex-ID
agm002913115
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.03
ų
Cell a
5.1426
Å
Cell b
5.1426
Å
Cell c
5.4408
Å
α angle
61.80
°
β angle
61.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Tc2Br
Hf
2.00 · 40.0%
Tc
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
1.2415
eV/atom
Formation energy
0.5548
eV/atom
Corrected total energy
-39.5377
eV
Raw total energy
-39.5377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

HfTc2 HfTc HfBr4

Computed at

2016-12-02 12:40:48

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: agm002913115).

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 agm002913115
data_agm002913115
_cell_length_a     5.14255
_cell_length_b     5.14255
_cell_length_c     5.44083
_cell_angle_alpha  61.79755
_cell_angle_beta   61.79755
_cell_angle_gamma  90.00000
_cell_volume       107.03133
_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 0.75000 0.25000 0.50000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.35483 0.35483 0.29034 1.00000
  Tc2 Tc 0.64517 0.64517 0.70966 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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