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HfTc2Os

Alexandria ALEX

Alex-ID: agm002895896 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
HfTc2Os
Alex-ID
agm002895896
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
140.86
ų
Cell a
7.3342
Å
Cell b
7.3342
Å
Cell c
5.8097
Å
α angle
50.86
°
β angle
50.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTc2Os
Hf
2.00 · 25.0%
Os
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8221
eV/atom
Formation energy
0.4638
eV/atom
Corrected total energy
-80.1198
eV
Raw total energy
-80.1198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0751
eV
DOS at Fermi level
9.1082
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Hf6TcOs5 Tc2Os Tc

Computed at

2023-03-27 00:04:57.143656

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: agm002895896).

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 agm002895896
data_agm002895896
_cell_length_a     7.33424
_cell_length_b     7.33424
_cell_length_c     5.80970
_cell_angle_alpha  50.86085
_cell_angle_beta   50.86085
_cell_angle_gamma  90.00000
_cell_volume       140.85774
_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 0.00000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.65819 0.12500 0.25000 1.00000
  Tc2 Tc 0.09181 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.34181 0.75000 1.00000
  Tc4 Tc 0.87500 0.90819 0.75000 1.00000
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