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Na3(HfS2)10

Alexandria ALEX

Alex-ID: agm007993038 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Na3(HfS2)10
Alex-ID
agm007993038
Elements
3
Sites
33
Space group
Cm (#8)
Crystal system
monoclinic
Volume
775.38
ų
Cell a
9.5762
Å
Cell b
9.5762
Å
Cell c
13.8032
Å
α angle
87.22
°
β angle
87.22
°
γ angle
141.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(HfS2)10
Na
3.00 · 9.1%
Hf
10.00 · 30.3%
S
20.00 · 60.6%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.9702
eV/atom
Corrected total energy
-251.0576
eV
Raw total energy
-237.7884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B10C20_1_spg8

Decomposition

Na(HfS2)2 Na(HfS2)4

Computed at

2024-11-02 03:43:49.827886

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: agm007993038).

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 agm007993038
data_agm007993038
_cell_length_a     9.57616
_cell_length_b     9.57616
_cell_length_c     13.80320
_cell_angle_alpha  87.21543
_cell_angle_beta   87.21543
_cell_angle_gamma  141.72757
_cell_volume       775.37659
_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 0.27957 0.27957 0.99735 1.00000
  Na2 Na 0.11251 0.72937 0.00309 1.00000
  Na3 Na 0.72937 0.11251 0.00309 1.00000
  Hf1 Hf 0.57819 0.77683 0.26160 1.00000
  Hf2 Hf 0.17971 0.17971 0.26480 1.00000
  Hf3 Hf 0.01965 0.01965 0.73913 1.00000
  Hf4 Hf 0.77683 0.57819 0.26160 1.00000
  Hf5 Hf 0.62248 0.42350 0.73902 1.00000
  Hf6 Hf 0.37813 0.97797 0.26241 1.00000
  Hf7 Hf 0.22340 0.82298 0.73607 1.00000
  Hf8 Hf 0.97797 0.37813 0.26241 1.00000
  Hf9 Hf 0.82298 0.22340 0.73607 1.00000
  Hf10 Hf 0.42350 0.62248 0.73902 1.00000
  S1 S 0.94999 0.14832 0.15097 1.00000
  S2 S 0.78912 0.98857 0.63270 1.00000
  S3 S 0.54658 0.54658 0.15159 1.00000
  S4 S 0.38760 0.38760 0.63386 1.00000
  S5 S 0.14832 0.94999 0.15097 1.00000
  S6 S 0.98857 0.78912 0.63270 1.00000
  S7 S 0.74712 0.34649 0.14949 1.00000
  S8 S 0.80965 0.80965 0.36799 1.00000
  S9 S 0.59038 0.19135 0.63210 1.00000
  S10 S 0.65347 0.65347 0.85016 1.00000
  S11 S 0.34649 0.74712 0.14949 1.00000
  S12 S 0.41230 0.21102 0.36842 1.00000
  S13 S 0.19135 0.59038 0.63210 1.00000
  S14 S 0.25272 0.05192 0.85011 1.00000
  S15 S 0.01135 0.61173 0.36694 1.00000
  S16 S 0.85384 0.45219 0.84965 1.00000
  S17 S 0.61173 0.01135 0.36694 1.00000
  S18 S 0.45219 0.85384 0.84965 1.00000
  S19 S 0.21102 0.41230 0.36842 1.00000
  S20 S 0.05192 0.25272 0.85011 1.00000
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