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Hf5Nb2Sn5

Alexandria ALEX

Alex-ID: agm003373797 · Space group: C2/m (#12)

Basic Information

Formula
Hf5Nb2Sn5
Alex-ID
agm003373797
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.07
ų
Cell a
3.8435
Å
Cell b
7.3367
Å
Cell c
10.6669
Å
α angle
116.63
°
β angle
90.00
°
γ angle
105.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Nb2Sn5
Hf
5.00 · 41.7%
Nb
2.00 · 16.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-0.2257
eV/atom
Corrected total energy
-92.6296
eV
Raw total energy
-92.6296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
7.3191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_49_spg12

Decomposition

Hf5Sn4 Hf3Nb2Sn3 Hf4Nb2Sn5

Computed at

2022-02-08 20:04:33.050494

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: agm003373797).

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 agm003373797
data_agm003373797
_cell_length_a     3.84345
_cell_length_b     7.33674
_cell_length_c     10.66687
_cell_angle_alpha  116.63209
_cell_angle_beta   90.00000
_cell_angle_gamma  105.18472
_cell_volume       257.07418
_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 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.65952 0.31904 0.99010 1.00000
  Hf3 Hf 0.60414 0.20828 0.25372 1.00000
  Hf4 Hf 0.39586 0.79172 0.74628 1.00000
  Hf5 Hf 0.34048 0.68096 0.00990 1.00000
  Nb1 Nb 0.06466 0.12931 0.74670 1.00000
  Nb2 Nb 0.93534 0.87069 0.25330 1.00000
  Sn1 Sn 0.15921 0.31843 0.50023 1.00000
  Sn2 Sn 0.73160 0.46320 0.76447 1.00000
  Sn3 Sn 0.26840 0.53680 0.23553 1.00000
  Sn4 Sn 0.84079 0.68157 0.49977 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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