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HfGeOs

Alexandria ALEX

Alex-ID: agm003602011 · Space group: C2/m (#12)

Basic Information

Formula
HfGeOs
Alex-ID
agm003602011
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.56
ų
Cell a
3.2459
Å
Cell b
5.6976
Å
Cell c
6.2296
Å
α angle
70.91
°
β angle
74.90
°
γ angle
73.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfGeOs
Hf
2.00 · 33.3%
Ge
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2430
eV/atom
Formation energy
-0.3738
eV/atom
Corrected total energy
-53.8440
eV
Raw total energy
-53.8440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
3.4572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

HfGeOs

Computed at

2022-03-15 11:38:31.066045

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: agm003602011).

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 agm003602011
data_agm003602011
_cell_length_a     3.24587
_cell_length_b     5.69757
_cell_length_c     6.22956
_cell_angle_alpha  70.90597
_cell_angle_beta   74.89898
_cell_angle_gamma  73.45031
_cell_volume       102.56219
_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 0.41544 0.35961 0.80950 1.00000
  Hf2 Hf 0.58456 0.64039 0.19050 1.00000
  Ge1 Ge 0.85188 0.11043 0.18580 1.00000
  Ge2 Ge 0.14812 0.88957 0.81420 1.00000
  Os1 Os 0.85394 0.74209 0.55003 1.00000
  Os2 Os 0.14606 0.25791 0.44997 1.00000
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