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Hf7ZrSn4

Alexandria ALEX

Alex-ID: agm003666400 · Space group: C2/m (#12)

Basic Information

Formula
Hf7ZrSn4
Alex-ID
agm003666400
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.86
ų
Cell a
5.2521
Å
Cell b
9.9885
Å
Cell c
6.1789
Å
α angle
81.52
°
β angle
64.85
°
γ angle
74.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7ZrSn4
Hf
7.00 · 58.3%
Zr
1.00 · 8.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4778
eV/atom
Formation energy
0.1081
eV/atom
Corrected total energy
-92.9366
eV
Raw total energy
-92.9366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
13.8212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Hf3Zr2Sn3 Hf5Sn3 Hf

Computed at

2022-04-20 20:34:34.854992

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: agm003666400).

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 agm003666400
data_agm003666400
_cell_length_a     5.25213
_cell_length_b     9.98855
_cell_length_c     6.17890
_cell_angle_alpha  81.51603
_cell_angle_beta   64.84899
_cell_angle_gamma  74.75734
_cell_volume       282.85942
_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 0.78740 0.90989 0.51531 1.00000
  Hf2 Hf 0.21260 0.09011 0.48469 1.00000
  Hf3 Hf 0.03418 0.62487 0.30677 1.00000
  Hf4 Hf 0.96582 0.37513 0.69323 1.00000
  Hf5 Hf 0.34981 0.54535 0.75503 1.00000
  Hf6 Hf 0.50000 0.00000 0.00000 1.00000
  Hf7 Hf 0.65019 0.45465 0.24497 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.59762 0.21832 0.58643 1.00000
  Sn2 Sn 0.40238 0.78168 0.41357 1.00000
  Sn3 Sn 0.71407 0.68428 0.88759 1.00000
  Sn4 Sn 0.28593 0.31572 0.11241 1.00000
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