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Hf4Th5Sn4

Alexandria ALEX

Alex-ID: agm029353513 · Space group: I4/m (#87)

Basic Information

Formula
Hf4Th5Sn4
Alex-ID
agm029353513
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
362.76
ų
Cell a
9.4909
Å
Cell b
9.4909
Å
Cell c
9.4909
Å
α angle
92.86
°
β angle
92.86
°
γ angle
154.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Th5Sn4
Hf
4.00 · 30.8%
Th
5.00 · 38.5%
Sn
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.3577
eV/atom
Corrected total energy
-97.5876
eV
Raw total energy
-97.5876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
19.2120
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A4B4C5_18_spg87

Decomposition

Th5Sn4 Hf

Computed at

2024-11-27 17:32:17.890547

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: agm029353513).

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 agm029353513
data_agm029353513
_cell_length_a     9.49095
_cell_length_b     9.49095
_cell_length_c     9.49095
_cell_angle_alpha  92.85796
_cell_angle_beta   92.85796
_cell_angle_gamma  154.19488
_cell_volume       362.76255
_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 0.41883 0.91250 0.33133 1.00000
  Hf2 Hf 0.91250 0.58117 0.49367 1.00000
  Hf3 Hf 0.58117 0.08750 0.66867 1.00000
  Hf4 Hf 0.08750 0.41883 0.50633 1.00000
  Th1 Th 0.62414 0.70780 0.33193 1.00000
  Th2 Th 0.37586 0.29220 0.66807 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.29220 0.62414 0.91634 1.00000
  Th5 Th 0.70780 0.37586 0.08366 1.00000
  Sn1 Sn 0.06512 0.75460 0.81972 1.00000
  Sn2 Sn 0.93488 0.24540 0.18028 1.00000
  Sn3 Sn 0.75460 0.93488 0.68948 1.00000
  Sn4 Sn 0.24540 0.06512 0.31052 1.00000
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