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Hf6Os3C

Alexandria ALEX

Alex-ID: agm003580403 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Hf6Os3C
Alex-ID
agm003580403
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
374.19
ų
Cell a
6.0238
Å
Cell b
7.0230
Å
Cell c
8.8985
Å
α angle
90.00
°
β angle
83.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Os3C
Hf
12.00 · 60.0%
Os
6.00 · 30.0%
C
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2963
eV/atom
Formation energy
-0.3320
eV/atom
Corrected total energy
-211.9067
eV
Raw total energy
-211.9067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
14.6228
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_291_spg14

Decomposition

Hf2C HfOs Hf

Computed at

2022-03-28 06:16:56.754462

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: agm003580403).

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 agm003580403
data_agm003580403
_cell_length_a     6.02383
_cell_length_b     7.02303
_cell_length_c     8.89846
_cell_angle_alpha  90.00000
_cell_angle_beta   83.70970
_cell_angle_gamma  90.00000
_cell_volume       374.18775
_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 0.67903 0.15069 0.94779 1.00000
  Hf2 Hf 0.63659 0.20017 0.56396 1.00000
  Hf3 Hf 0.66064 0.44992 0.26012 1.00000
  Hf4 Hf 0.33936 0.55008 0.73988 1.00000
  Hf5 Hf 0.36341 0.79983 0.43604 1.00000
  Hf6 Hf 0.32097 0.84931 0.05221 1.00000
  Hf7 Hf 0.17903 0.34931 0.44779 1.00000
  Hf8 Hf 0.13659 0.29983 0.06396 1.00000
  Hf9 Hf 0.16064 0.05008 0.76012 1.00000
  Hf10 Hf 0.83936 0.94992 0.23988 1.00000
  Hf11 Hf 0.86341 0.70017 0.93604 1.00000
  Hf12 Hf 0.82097 0.65069 0.55221 1.00000
  Os1 Os 0.56484 0.88783 0.74908 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Os3 Os 0.43516 0.11217 0.25092 1.00000
  Os4 Os 0.06484 0.61217 0.24908 1.00000
  Os5 Os 0.00000 0.00000 0.50000 1.00000
  Os6 Os 0.93516 0.38783 0.75092 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
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