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Na8TiSb4

Alexandria ALEX

Alex-ID: agm097700871 · Space group: Pm (#6)

Basic Information

Formula
Na8TiSb4
Alex-ID
agm097700871
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
401.17
ų
Cell a
9.4852
Å
Cell b
5.0186
Å
Cell c
8.8189
Å
α angle
90.00
°
β angle
107.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8TiSb4
Na
8.00 · 61.5%
Ti
1.00 · 7.7%
Sb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.3744
eV/atom
Corrected total energy
-39.8039
eV
Raw total energy
-39.8039
eV

Electronic Structure

Indirect band gap
0.3146
eV
Direct band gap
0.6172
eV
DOS at Fermi level
0.6687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1593_spg1

Decomposition

Na8TiSb4

Computed at

2025-06-17 00:04:07

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: agm097700871).

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 agm097700871
data_agm097700871
_cell_length_a     9.48522
_cell_length_b     5.01857
_cell_length_c     8.81893
_cell_angle_alpha  90.00000
_cell_angle_beta   107.13317
_cell_angle_gamma  90.00000
_cell_volume       401.17103
_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 0.95252 0.00000 0.20311 1.00000
  Na2 Na 0.53434 0.00000 0.32788 1.00000
  Na3 Na 0.29859 0.00000 0.56012 1.00000
  Na4 Na 0.66771 0.00000 0.71727 1.00000
  Na5 Na 0.26976 0.50000 0.16728 1.00000
  Na6 Na 0.79498 0.50000 0.55957 1.00000
  Na7 Na 0.54355 0.50000 0.90657 1.00000
  Na8 Na 0.18361 0.50000 0.70640 1.00000
  Ti1 Ti 0.04570 0.00000 0.86571 1.00000
  Sb1 Sb 0.93778 0.50000 0.94855 1.00000
  Sb2 Sb 0.33931 0.00000 0.96134 1.00000
  Sb3 Sb 0.46735 0.50000 0.52465 1.00000
  Sb4 Sb 0.96480 0.00000 0.55156 1.00000
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