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Hf3OsC4

Alexandria ALEX

Alex-ID: agm002258367 · Space group: Immm (#71)

Basic Information

Formula
Hf3OsC4
Alex-ID
agm002258367
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
93.95
ų
Cell a
3.3848
Å
Cell b
4.6101
Å
Cell c
6.6660
Å
α angle
110.24
°
β angle
104.73
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3OsC4
Hf
3.00 · 37.5%
C
4.00 · 50.0%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2877
eV/atom
Formation energy
-0.4197
eV/atom
Corrected total energy
-81.3429
eV
Raw total energy
-81.3429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
1.2615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_0_spg71

Decomposition

C Os HfC

Computed at

2018-09-17 09:33:00

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: agm002258367).

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 agm002258367
data_agm002258367
_cell_length_a     3.38477
_cell_length_b     4.61011
_cell_length_c     6.66597
_cell_angle_alpha  110.23691
_cell_angle_beta   104.72985
_cell_angle_gamma  89.98004
_cell_volume       93.94766
_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 0.80991 0.80962 0.61939 1.00000
  Hf2 Hf 0.19009 0.19038 0.38058 1.00000
  Hf3 Hf 0.00000 0.50000 0.99998 1.00000
  C1 C 0.62854 0.79713 0.25824 1.00000
  C2 C 0.37146 0.20287 0.74173 1.00000
  C3 C 0.37066 0.53881 0.74182 1.00000
  C4 C 0.62935 0.46119 0.25815 1.00000
  Os1 Os 0.50000 1.00000 0.99998 1.00000
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