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Hf6Sn2C

Alexandria ALEX

Alex-ID: agm097557014 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf6Sn2C
Alex-ID
agm097557014
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
179.99
ų
Cell a
4.5246
Å
Cell b
4.5246
Å
Cell c
8.7919
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Sn2C
Hf
6.00 · 66.7%
Sn
2.00 · 22.2%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.3819
eV/atom
Corrected total energy
-80.3872
eV
Raw total energy
-80.3872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Hf3SnC Hf10Sn6C Hf

Computed at

2025-04-06 19:13:29

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: agm097557014).

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 agm097557014
data_agm097557014
_cell_length_a     4.52459
_cell_length_b     4.52459
_cell_length_c     8.79193
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.98783
_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 0.75948 1.00000
  Hf2 Hf 0.00000 0.00000 0.24052 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Hf4 Hf 0.00000 0.50000 0.00000 1.00000
  Hf5 Hf 0.50000 0.00000 0.50000 1.00000
  Hf6 Hf 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.75500 1.00000
  Sn2 Sn 0.50000 0.50000 0.24500 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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