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Hf3Co6Si5

Alexandria ALEX

Alex-ID: agm017377842 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Hf3Co6Si5
Alex-ID
agm017377842
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
368.57
ų
Cell a
3.7932
Å
Cell b
8.4483
Å
Cell c
11.5011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Co6Si5
Hf
6.00 · 21.4%
Co
12.00 · 42.9%
Si
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.7526
eV/atom
Corrected total energy
-220.5103
eV
Raw total energy
-220.5103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
16.6240
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A3B5C6_20_spg59

Decomposition

Hf4Co7Si6 Hf(Co3Si2)2 CoSi

Computed at

2025-01-16 05:19:21

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: agm017377842).

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 agm017377842
data_agm017377842
_cell_length_a     3.79322
_cell_length_b     8.44829
_cell_length_c     11.50112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.56758
_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 0.75713 0.19500 1.00000
  Hf2 Hf 0.00000 0.24287 0.69500 1.00000
  Hf3 Hf 0.00000 0.24287 0.30500 1.00000
  Hf4 Hf 0.50000 0.75093 0.50000 1.00000
  Hf5 Hf 0.00000 0.24907 0.00000 1.00000
  Hf6 Hf 0.50000 0.75713 0.80500 1.00000
  Co1 Co 0.50000 0.01228 0.33849 1.00000
  Co2 Co 0.00000 0.98772 0.16151 1.00000
  Co3 Co 0.00000 0.58645 0.31600 1.00000
  Co4 Co 0.00000 0.39283 0.50000 1.00000
  Co5 Co 0.50000 0.60717 0.00000 1.00000
  Co6 Co 0.50000 0.41355 0.18400 1.00000
  Co7 Co 0.50000 0.41355 0.81600 1.00000
  Co8 Co 0.00000 0.03529 0.50000 1.00000
  Co9 Co 0.50000 0.01228 0.66151 1.00000
  Co10 Co 0.00000 0.58645 0.68400 1.00000
  Co11 Co 0.50000 0.96471 0.00000 1.00000
  Co12 Co 0.00000 0.98772 0.83849 1.00000
  Si1 Si 0.50000 0.46886 0.38062 1.00000
  Si2 Si 0.50000 0.13979 0.15456 1.00000
  Si3 Si 0.50000 0.19463 0.50000 1.00000
  Si4 Si 0.00000 0.53114 0.11938 1.00000
  Si5 Si 0.00000 0.80537 0.00000 1.00000
  Si6 Si 0.50000 0.46886 0.61938 1.00000
  Si7 Si 0.00000 0.53114 0.88062 1.00000
  Si8 Si 0.50000 0.13979 0.84544 1.00000
  Si9 Si 0.00000 0.86021 0.34544 1.00000
  Si10 Si 0.00000 0.86021 0.65456 1.00000
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