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Hf5Tc4Os

Alexandria ALEX

Alex-ID: agm003650488 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf5Tc4Os
Alex-ID
agm003650488
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
173.23
ų
Cell a
3.2590
Å
Cell b
3.2590
Å
Cell c
16.3106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Tc4Os
Hf
5.00 · 50.0%
Tc
4.00 · 40.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.5269
eV/atom
Corrected total energy
-107.7299
eV
Raw total energy
-107.7299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
8.7748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

Hf6Tc5Os Hf3Tc2Os

Computed at

2022-04-08 04:59:41.046483

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: agm003650488).

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 agm003650488
data_agm003650488
_cell_length_a     3.25896
_cell_length_b     3.25896
_cell_length_c     16.31059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.23220
_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 0.50000 0.50000 0.10034 1.00000
  Hf2 Hf 0.50000 0.50000 0.29960 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.50000 0.50000 0.70040 1.00000
  Hf5 Hf 0.50000 0.50000 0.89966 1.00000
  Tc1 Tc 0.00000 0.00000 0.19993 1.00000
  Tc2 Tc 0.00000 0.00000 0.40018 1.00000
  Tc3 Tc 0.00000 0.00000 0.59982 1.00000
  Tc4 Tc 0.00000 0.00000 0.80007 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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