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Ce6HfSn8

Alexandria ALEX

Alex-ID: agm072859976 · Space group: R-3 (#148)

Basic Information

Formula
Ce6HfSn8
Alex-ID
agm072859976
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
437.43
ų
Cell a
8.0662
Å
Cell b
8.0662
Å
Cell c
8.0662
Å
α angle
68.47
°
β angle
68.47
°
γ angle
68.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6HfSn8
Ce
6.00 · 40.0%
Hf
1.00 · 6.7%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2012
eV/atom
Formation energy
-0.4053
eV/atom
Corrected total energy
-83.6589
eV
Raw total energy
-83.6589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.9865
Total magnetisation
5.3624
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Ce2Sn3 Ce5Sn4 Ce3HfSn5

Computed at

2024-10-07 08:29:44.286325

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: agm072859976).

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 agm072859976
data_agm072859976
_cell_length_a     8.06618
_cell_length_b     8.06618
_cell_length_c     8.06618
_cell_angle_alpha  68.46595
_cell_angle_beta   68.46595
_cell_angle_gamma  68.46595
_cell_volume       437.42957
_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
  Ce1 Ce 0.84794 0.58418 0.34864 1.00000
  Ce2 Ce 0.58418 0.34864 0.84794 1.00000
  Ce3 Ce 0.34864 0.84794 0.58418 1.00000
  Ce4 Ce 0.15206 0.41582 0.65136 1.00000
  Ce5 Ce 0.41582 0.65136 0.15206 1.00000
  Ce6 Ce 0.65136 0.15206 0.41582 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.71409 0.71409 0.71409 1.00000
  Sn2 Sn 0.28591 0.28591 0.28591 1.00000
  Sn3 Sn 0.14247 0.61225 0.95019 1.00000
  Sn4 Sn 0.61225 0.95019 0.14247 1.00000
  Sn5 Sn 0.95019 0.14247 0.61225 1.00000
  Sn6 Sn 0.85753 0.38775 0.04981 1.00000
  Sn7 Sn 0.38775 0.04981 0.85753 1.00000
  Sn8 Sn 0.04981 0.85753 0.38775 1.00000
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