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Hf4Sn3H4

Alexandria ALEX

Alex-ID: agm003378069 · Space group: Immm (#71)

Basic Information

Formula
Hf4Sn3H4
Alex-ID
agm003378069
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
182.11
ų
Cell a
3.1871
Å
Cell b
7.6387
Å
Cell c
8.5490
Å
α angle
116.54
°
β angle
100.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Sn3H4
Hf
4.00 · 36.4%
Sn
3.00 · 27.3%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3108
eV/atom
Formation energy
-0.1416
eV/atom
Corrected total energy
-66.3390
eV
Raw total energy
-66.3390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
2.5932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

HfSn2 Hf5Sn4 HfH2

Computed at

2022-02-09 03:08:15.489853

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: agm003378069).

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 agm003378069
data_agm003378069
_cell_length_a     3.18709
_cell_length_b     7.63870
_cell_length_c     8.54897
_cell_angle_alpha  116.53609
_cell_angle_beta   100.74290
_cell_angle_gamma  90.00000
_cell_volume       182.11485
_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 0.18558 0.68558 0.37115 1.00000
  Hf2 Hf 0.81442 0.31442 0.62885 1.00000
  Hf3 Hf 0.50000 0.80525 1.00000 1.00000
  Hf4 Hf 0.50000 0.19475 0.00000 1.00000
  Sn1 Sn 0.14477 0.14477 0.28954 1.00000
  Sn2 Sn 0.85523 0.85523 0.71046 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  H1 H 0.35739 0.21040 0.71477 1.00000
  H2 H 0.64261 0.49563 0.28523 1.00000
  H3 H 0.64261 0.78960 0.28523 1.00000
  H4 H 0.35739 0.50437 0.71477 1.00000
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