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Na5HfS5

Alexandria ALEX

Alex-ID: agm003673401 · Space group: C2/m (#12)

Basic Information

Formula
Na5HfS5
Alex-ID
agm003673401
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.49
ų
Cell a
5.3492
Å
Cell b
7.1217
Å
Cell c
7.8246
Å
α angle
106.80
°
β angle
90.00
°
γ angle
112.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5HfS5
Na
5.00 · 45.5%
Hf
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-1.4273
eV/atom
Corrected total energy
-52.8864
eV
Raw total energy
-49.5691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
10.9857
Total magnetisation
0.9103
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Na2HfS3 Na2S NaS

Computed at

2022-04-09 15:02:42.461047

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: agm003673401).

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 agm003673401
data_agm003673401
_cell_length_a     5.34922
_cell_length_b     7.12169
_cell_length_c     7.82463
_cell_angle_alpha  106.79501
_cell_angle_beta   90.00000
_cell_angle_gamma  112.05883
_cell_volume       262.49354
_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
  Na1 Na 0.69784 0.39567 0.32483 1.00000
  Na2 Na 0.68319 0.36637 0.86143 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.31681 0.63363 0.13857 1.00000
  Na5 Na 0.30216 0.60433 0.67517 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  S1 S 0.86248 0.72496 0.16443 1.00000
  S2 S 0.85249 0.70498 0.69627 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.14751 0.29502 0.30373 1.00000
  S5 S 0.13752 0.27504 0.83557 1.00000
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