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HfTa5Os6

Alexandria ALEX

Alex-ID: agm006111028 · Space group: Immm (#71)

Basic Information

Formula
HfTa5Os6
Alex-ID
agm006111028
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
196.62
ų
Cell a
4.3940
Å
Cell b
7.7005
Å
Cell c
7.7005
Å
α angle
116.25
°
β angle
106.58
°
γ angle
106.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTa5Os6
Os
6.00 · 50.0%
Hf
1.00 · 8.3%
Ta
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.3293
eV/atom
Corrected total energy
-140.5462
eV
Raw total energy
-140.5462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ta3Os2 Ta3Os4 HfOs

Computed at

2023-08-27 15:45:05.520267

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: agm006111028).

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 agm006111028
data_agm006111028
_cell_length_a     4.39398
_cell_length_b     7.70047
_cell_length_c     7.70047
_cell_angle_alpha  116.24572
_cell_angle_beta   106.58316
_cell_angle_gamma  106.58315
_cell_volume       196.62199
_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
  Os1 Os 0.23874 0.07009 0.40731 1.00000
  Os2 Os 0.76126 0.59269 0.92991 1.00000
  Os3 Os 0.73271 0.23270 0.23270 1.00000
  Os4 Os 0.26729 0.76730 0.76730 1.00000
  Os5 Os 0.23874 0.40731 0.07009 1.00000
  Os6 Os 0.76126 0.92991 0.59269 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.17666 0.82334 1.00000
  Ta2 Ta 1.00000 0.34612 0.65388 1.00000
  Ta3 Ta 0.50000 0.50000 0.50000 1.00000
  Ta4 Ta 0.00000 0.65388 0.34612 1.00000
  Ta5 Ta 0.50000 0.82334 0.17666 1.00000
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