Navigation

HEAS Data Platform · Materials Science Database

Hf4CoOs3

Alexandria ALEX

Alex-ID: agm017154758 · Space group: Pmmm (#47)

Basic Information

Formula
Hf4CoOs3
Alex-ID
agm017154758
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
135.86
ų
Cell a
3.2200
Å
Cell b
4.5946
Å
Cell c
9.1828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4CoOs3
Hf
4.00 · 50.0%
Co
1.00 · 12.5%
Os
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.6172
eV/atom
Corrected total energy
-85.5645
eV
Raw total energy
-85.5645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.6149
Total magnetisation
1.1832
μB

Additional Information

Prototype ID

AB3C4_67_spg6

Decomposition

HfCo HfOs

Computed at

2025-06-30 22:09:22

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: agm017154758).

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 agm017154758
data_agm017154758
_cell_length_a     3.21996
_cell_length_b     4.59464
_cell_length_c     9.18283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.85568
_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 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.25363 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.50000 0.00000 0.74637 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.50000 0.74863 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Os3 Os 0.00000 0.50000 0.25137 1.00000
Get direct link