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Hf4Sn2H

Alexandria ALEX

Alex-ID: agm003444012 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Hf4Sn2H
Alex-ID
agm003444012
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
276.00
ų
Cell a
3.2918
Å
Cell b
7.9487
Å
Cell c
10.5481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Sn2H
Hf
8.00 · 57.1%
Sn
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2157
eV/atom
Formation energy
-0.2061
eV/atom
Corrected total energy
-105.0040
eV
Raw total energy
-105.0040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
10.7348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_703_spg55

Decomposition

Hf2H3 Hf5Sn3

Computed at

2022-02-17 17:45:15.685480

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: agm003444012).

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 agm003444012
data_agm003444012
_cell_length_a     3.29178
_cell_length_b     7.94872
_cell_length_c     10.54808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.99534
_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 0.63554 0.82054 1.00000
  Hf2 Hf 0.00000 0.36446 0.17946 1.00000
  Hf3 Hf 0.00000 0.13554 0.67946 1.00000
  Hf4 Hf 0.00000 0.86446 0.32054 1.00000
  Hf5 Hf 0.50000 0.81622 0.57550 1.00000
  Hf6 Hf 0.50000 0.18378 0.42450 1.00000
  Hf7 Hf 0.50000 0.68378 0.07550 1.00000
  Hf8 Hf 0.50000 0.31622 0.92450 1.00000
  Sn1 Sn 0.50000 0.94309 0.86456 1.00000
  Sn2 Sn 0.50000 0.05691 0.13544 1.00000
  Sn3 Sn 0.50000 0.44309 0.63544 1.00000
  Sn4 Sn 0.50000 0.55691 0.36456 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
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