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Hf3TaOs4

Alexandria ALEX

Alex-ID: agm049409644 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf3TaOs4
Alex-ID
agm049409644
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
135.20
ų
Cell a
4.5752
Å
Cell b
4.5752
Å
Cell c
6.4590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3TaOs4
Hf
3.00 · 37.5%
Ta
1.00 · 12.5%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.5830
eV/atom
Corrected total energy
-91.2960
eV
Raw total energy
-91.2960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_579_spg123

Decomposition

Ta3Os2 Ta3Os4 HfOs

Computed at

2025-02-27 06:14:03

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: agm049409644).

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 agm049409644
data_agm049409644
_cell_length_a     4.57523
_cell_length_b     4.57523
_cell_length_c     6.45900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.20459
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.50000 0.74650 1.00000
  Os2 Os 0.00000 0.50000 0.25350 1.00000
  Os3 Os 0.50000 0.00000 0.74650 1.00000
  Os4 Os 0.50000 0.00000 0.25350 1.00000
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