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HfTa(SbOs)2

Alexandria ALEX

Alex-ID: agm012402201 · Space group: R3m (#160)

Basic Information

Formula
HfTa(SbOs)2
Alex-ID
agm012402201
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
124.08
ų
Cell a
7.7202
Å
Cell b
7.7202
Å
Cell c
7.7202
Å
α angle
33.39
°
β angle
33.39
°
γ angle
33.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTa(SbOs)2
Hf
1.00 · 16.7%
Ta
1.00 · 16.7%
Sb
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.2993
eV/atom
Corrected total energy
-54.3064
eV
Raw total energy
-54.3064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_471_spg160

Decomposition

HfOs TaSbOs Sb

Computed at

2024-11-01 04:33:02.241692

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: agm012402201).

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 agm012402201
data_agm012402201
_cell_length_a     7.72023
_cell_length_b     7.72023
_cell_length_c     7.72023
_cell_angle_alpha  33.38764
_cell_angle_beta   33.38764
_cell_angle_gamma  33.38764
_cell_volume       124.08322
_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 0.33267 0.33267 0.33267 1.00000
  Ta1 Ta 0.83361 0.83361 0.83361 1.00000
  Sb1 Sb 0.08337 0.08337 0.08337 1.00000
  Sb2 Sb 0.58351 0.58351 0.58351 1.00000
  Os1 Os 0.20562 0.20562 0.20562 1.00000
  Os2 Os 0.71122 0.71122 0.71122 1.00000
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