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Hf3CoF6

Alexandria ALEX

Alex-ID: agm005255908 · Space group: C2/m (#12)

Basic Information

Formula
Hf3CoF6
Alex-ID
agm005255908
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.13
ų
Cell a
5.0079
Å
Cell b
5.0101
Å
Cell c
8.1492
Å
α angle
69.55
°
β angle
110.43
°
γ angle
93.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3CoF6
Hf
3.00 · 30.0%
Co
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5723
eV/atom
Formation energy
-2.6284
eV/atom
Corrected total energy
-71.7916
eV
Raw total energy
-69.9176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
4.6249
Total magnetisation
0.9313
μB

Additional Information

Prototype ID

AB3C6_839_spg12

Decomposition

Hf2Co HfCo HfF4

Computed at

2023-04-21 08:31:31.018369

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: agm005255908).

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 agm005255908
data_agm005255908
_cell_length_a     5.00790
_cell_length_b     5.01005
_cell_length_c     8.14921
_cell_angle_alpha  69.54778
_cell_angle_beta   110.43494
_cell_angle_gamma  93.66791
_cell_volume       179.12528
_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 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  F1 F 0.90723 0.68260 0.71199 1.00000
  F2 F 0.09277 0.31740 0.28801 1.00000
  F3 F 0.31731 0.09283 0.71195 1.00000
  F4 F 0.68269 0.90717 0.28805 1.00000
  F5 F 0.73469 0.26521 0.49994 1.00000
  F6 F 0.26531 0.73479 0.50006 1.00000
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