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Na4TbHf3S8

Alexandria ALEX

Alex-ID: agm004728056 · Space group: R-3m (#166)

Basic Information

Formula
Na4TbHf3S8
Alex-ID
agm004728056
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
327.18
ų
Cell a
7.4657
Å
Cell b
8.0347
Å
Cell c
7.4661
Å
α angle
117.72
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4TbHf3S8
Na
4.00 · 25.0%
Tb
1.00 · 6.3%
Hf
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-1.8651
eV/atom
Corrected total energy
-102.6292
eV
Raw total energy
-97.3215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

NaTbS2 Na2HfS3 HfS

Computed at

2023-02-04 19:59:16.530228

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: agm004728056).

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 agm004728056
data_agm004728056
_cell_length_a     7.46572
_cell_length_b     8.03475
_cell_length_c     7.46613
_cell_angle_alpha  117.71827
_cell_angle_beta   119.99820
_cell_angle_gamma  90.00000
_cell_volume       327.17685
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24883 0.72503 0.97654 1.00000
  S2 S 0.24879 0.72498 0.49758 1.00000
  S3 S 0.26026 0.28108 0.52052 1.00000
  S4 S 0.72771 0.72503 0.97654 1.00000
  S5 S 0.27229 0.27497 0.02346 1.00000
  S6 S 0.73974 0.71892 0.47948 1.00000
  S7 S 0.75121 0.27502 0.50242 1.00000
  S8 S 0.75117 0.27497 0.02346 1.00000
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