Navigation

HEAS Data Platform · Materials Science Database

Hf4TcOs2

Alexandria ALEX

Alex-ID: agm006019178 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf4TcOs2
Alex-ID
agm006019178
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.89
ų
Cell a
5.5960
Å
Cell b
5.5960
Å
Cell c
5.5960
Å
α angle
109.99
°
β angle
109.21
°
γ angle
109.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4TcOs2
Hf
4.00 · 57.1%
Tc
1.00 · 14.3%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.4326
eV/atom
Corrected total energy
-75.6677
eV
Raw total energy
-75.6677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

Hf4Tc Hf4TcOs3

Computed at

2023-10-16 08:53:51

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: agm006019178).

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 agm006019178
data_agm006019178
_cell_length_a     5.59599
_cell_length_b     5.59599
_cell_length_c     5.59599
_cell_angle_alpha  109.99065
_cell_angle_beta   109.21213
_cell_angle_gamma  109.21214
_cell_volume       134.89103
_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 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.00000 0.50000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
Get direct link