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Na3HfSc3S8

Alexandria ALEX

Alex-ID: agm004694875 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na3HfSc3S8
Alex-ID
agm004694875
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
325.21
ų
Cell a
7.4719
Å
Cell b
7.4712
Å
Cell c
7.9922
Å
α angle
117.88
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3HfSc3S8
Na
3.00 · 20.0%
Hf
1.00 · 6.7%
Sc
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0745
eV/atom
Corrected total energy
-97.0424
eV
Raw total energy
-91.7347
eV

Electronic Structure

Indirect band gap
1.5211
eV
Direct band gap
1.5211
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Na3HfSc3S8

Computed at

2023-02-09 01:42:25.093097

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: agm004694875).

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 agm004694875
data_agm004694875
_cell_length_a     7.47192
_cell_length_b     7.47122
_cell_length_c     7.99220
_cell_angle_alpha  117.87918
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00308
_cell_volume       325.20581
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  S1 S 0.26171 0.52342 0.28524 1.00000
  S2 S 0.73829 0.47658 0.71476 1.00000
  S3 S 0.76465 0.52929 0.28756 1.00000
  S4 S 0.23535 0.47071 0.71244 1.00000
  S5 S 0.76468 0.02278 0.28758 1.00000
  S6 S 0.23532 0.97722 0.71242 1.00000
  S7 S 0.25810 0.02278 0.28758 1.00000
  S8 S 0.74190 0.97722 0.71242 1.00000
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