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HfMg(TaOs2)2

Alexandria ALEX

Alex-ID: agm040146821 · Space group: R-3m (#166)

Basic Information

Formula
HfMg(TaOs2)2
Alex-ID
agm040146821
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
129.12
ų
Cell a
7.8092
Å
Cell b
7.8092
Å
Cell c
7.8092
Å
α angle
33.49
°
β angle
33.49
°
γ angle
33.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMg(TaOs2)2
Hf
1.00 · 12.5%
Mg
1.00 · 12.5%
Ta
2.00 · 25.0%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4267
eV/atom
Corrected total energy
-83.5855
eV
Raw total energy
-83.5855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
1.1000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

HfMg(TaOs2)2

Computed at

2025-01-15 02:52:51

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: agm040146821).

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 agm040146821
data_agm040146821
_cell_length_a     7.80922
_cell_length_b     7.80922
_cell_length_c     7.80922
_cell_angle_alpha  33.48660
_cell_angle_beta   33.48660
_cell_angle_gamma  33.48660
_cell_volume       129.11824
_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
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.24640 0.24640 0.24640 1.00000
  Ta2 Ta 0.75360 0.75360 0.75360 1.00000
  Os1 Os 0.62568 0.62568 0.62568 1.00000
  Os2 Os 0.12413 0.12413 0.12413 1.00000
  Os3 Os 0.87587 0.87587 0.87587 1.00000
  Os4 Os 0.37432 0.37432 0.37432 1.00000
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