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Na3Hf(SbTe3)2

Alexandria ALEX

Alex-ID: agm004645083 · Space group: C2/m (#12)

Basic Information

Formula
Na3Hf(SbTe3)2
Alex-ID
agm004645083
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.98
ų
Cell a
7.7088
Å
Cell b
7.7088
Å
Cell c
7.8204
Å
α angle
99.46
°
β angle
99.46
°
γ angle
120.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Hf(SbTe3)2
Na
3.00 · 25.0%
Hf
1.00 · 8.3%
Sb
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.5635
eV/atom
Corrected total energy
-47.7676
eV
Raw total energy
-47.7676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8888
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sb16Te3 NaSbTe2 Na2HfTe3 HfTe2

Computed at

2022-06-28 00:07:46.006275

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: agm004645083).

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 agm004645083
data_agm004645083
_cell_length_a     7.70881
_cell_length_b     7.70881
_cell_length_c     7.82039
_cell_angle_alpha  99.46300
_cell_angle_beta   99.46300
_cell_angle_gamma  120.24497
_cell_volume       378.97652
_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 0.17702 0.82298 0.50000 1.00000
  Na2 Na 0.82298 0.17702 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.33557 0.66443 0.00000 1.00000
  Sb2 Sb 0.66443 0.33557 0.00000 1.00000
  Te1 Te 0.92621 0.61211 0.77910 1.00000
  Te2 Te 0.76210 0.76210 0.22424 1.00000
  Te3 Te 0.07379 0.38789 0.22090 1.00000
  Te4 Te 0.61211 0.92621 0.77910 1.00000
  Te5 Te 0.23790 0.23790 0.77576 1.00000
  Te6 Te 0.38789 0.07379 0.22090 1.00000
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