Navigation

HEAS Data Platform · Materials Science Database

Na2Hf(TiS3)2

Alexandria ALEX

Alex-ID: agm004580381 · Space group: C2/m (#12)

Basic Information

Formula
Na2Hf(TiS3)2
Alex-ID
agm004580381
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.49
ų
Cell a
6.1365
Å
Cell b
6.1365
Å
Cell c
7.1812
Å
α angle
98.06
°
β angle
98.06
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hf(TiS3)2
Na
2.00 · 18.2%
Hf
1.00 · 9.1%
Ti
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-1.7969
eV/atom
Corrected total energy
-72.9121
eV
Raw total energy
-68.9313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.1402
Total magnetisation
1.1199
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na3(TiS2)5 Ti3S4 Na2HfS3 HfS2

Computed at

2022-06-24 04:25:34.337287

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: agm004580381).

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 agm004580381
data_agm004580381
_cell_length_a     6.13646
_cell_length_b     6.13646
_cell_length_c     7.18119
_cell_angle_alpha  98.06113
_cell_angle_beta   98.06113
_cell_angle_gamma  120.11515
_cell_volume       224.49356
_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 0.83524 0.16476 0.00000 1.00000
  Na2 Na 0.16476 0.83524 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.33349 0.66651 0.50000 1.00000
  Ti2 Ti 0.66651 0.33349 0.50000 1.00000
  S1 S 0.72757 0.72757 0.71097 1.00000
  S2 S 0.06975 0.40964 0.71068 1.00000
  S3 S 0.27243 0.27243 0.28903 1.00000
  S4 S 0.40964 0.06975 0.71068 1.00000
  S5 S 0.93025 0.59036 0.28932 1.00000
  S6 S 0.59036 0.93025 0.28932 1.00000
Get direct link