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Hf7Sn3H2

Alexandria ALEX

Alex-ID: agm006348455 · Space group: Cmmm (#65)

Basic Information

Formula
Hf7Sn3H2
Alex-ID
agm006348455
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
219.35
ų
Cell a
11.9942
Å
Cell b
11.9942
Å
Cell c
4.1865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7Sn3H2
Hf
7.00 · 58.3%
Sn
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.3558
eV/atom
Corrected total energy
-92.4316
eV
Raw total energy
-92.4316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.5096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Hf5Sn3 HfH

Computed at

2024-02-24 05:21:36

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: agm006348455).

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 agm006348455
data_agm006348455
_cell_length_a     11.99416
_cell_length_b     11.99416
_cell_length_c     4.18649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.64164
_cell_volume       219.34592
_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 0.09616 0.90384 0.50000 1.00000
  Hf2 Hf 0.70490 0.29510 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.90384 0.09616 0.50000 1.00000
  Hf5 Hf 0.40071 0.59929 0.00000 1.00000
  Hf6 Hf 0.59929 0.40071 0.00000 1.00000
  Hf7 Hf 0.29510 0.70490 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.80802 0.19198 0.00000 1.00000
  Sn3 Sn 0.19198 0.80802 0.00000 1.00000
  H1 H 0.58967 0.41033 0.50000 1.00000
  H2 H 0.41033 0.58967 0.50000 1.00000
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