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Hf6Sn2N

Alexandria ALEX

Alex-ID: agm005777860 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Hf6Sn2N
Alex-ID
agm005777860
Elements
3
Sites
18
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
352.83
ų
Cell a
6.2142
Å
Cell b
6.2149
Å
Cell c
9.1357
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Sn2N
Hf
12.00 · 66.7%
Sn
4.00 · 22.2%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.6040
eV/atom
Corrected total energy
-162.2300
eV
Raw total energy
-162.2300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1036_spg14

Decomposition

Hf5Sn3 Hf3N2 Hf3N

Computed at

2023-07-12 21:42:03.558274

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: agm005777860).

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 agm005777860
data_agm005777860
_cell_length_a     6.21421
_cell_length_b     6.21488
_cell_length_c     9.13573
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99748
_cell_angle_gamma  90.00000
_cell_volume       352.82740
_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 0.99996 0.99995 0.24813 1.00000
  Hf2 Hf 0.72345 0.76566 0.50001 1.00000
  Hf3 Hf 0.73435 0.77657 0.99992 1.00000
  Hf4 Hf 0.76565 0.27657 0.50008 1.00000
  Hf5 Hf 0.77655 0.26566 0.99999 1.00000
  Hf6 Hf 0.50004 0.49995 0.25187 1.00000
  Hf7 Hf 0.00004 0.00005 0.75187 1.00000
  Hf8 Hf 0.27655 0.23434 0.49999 1.00000
  Hf9 Hf 0.26565 0.22343 0.00008 1.00000
  Hf10 Hf 0.23435 0.72343 0.49992 1.00000
  Hf11 Hf 0.22345 0.73434 0.00001 1.00000
  Hf12 Hf 0.49996 0.50005 0.74813 1.00000
  Sn1 Sn 0.00002 0.50005 0.74998 1.00000
  Sn2 Sn 0.49998 0.00005 0.75002 1.00000
  Sn3 Sn 0.50002 0.99995 0.24998 1.00000
  Sn4 Sn 0.99998 0.49995 0.25002 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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