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NaTaBiSb

Alexandria ALEX

Alex-ID: agm002110012 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
NaTaBiSb
Alex-ID
agm002110012
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
204.11
ų
Cell a
6.5304
Å
Cell b
4.1352
Å
Cell c
9.8192
Å
α angle
90.00
°
β angle
129.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTaBiSb
Na
2.00 · 25.0%
Ta
2.00 · 25.0%
Bi
2.00 · 25.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4053
eV/atom
Formation energy
0.1718
eV/atom
Corrected total energy
-40.9753
eV
Raw total energy
-40.9753
eV

Electronic Structure

Indirect band gap
0.2921
eV
Direct band gap
0.4949
eV
DOS at Fermi level
0.3396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_850_spg8

Decomposition

TaSb2 Ta5Sb4 NaBi

Computed at

2021-11-11 13:18:41.791324

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: agm002110012).

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 agm002110012
data_agm002110012
_cell_length_a     6.53037
_cell_length_b     4.13520
_cell_length_c     9.81916
_cell_angle_alpha  90.00000
_cell_angle_beta   129.66938
_cell_angle_gamma  90.00000
_cell_volume       204.10508
_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 0.02524 0.00000 0.59490 1.00000
  Na2 Na 0.02524 0.50000 0.09490 1.00000
  Ta1 Ta 0.64608 0.00000 0.11000 1.00000
  Ta2 Ta 0.64608 0.50000 0.61000 1.00000
  Bi1 Bi 0.23921 0.00000 0.39145 1.00000
  Bi2 Bi 0.23921 0.50000 0.89145 1.00000
  Sb1 Sb 0.64915 0.00000 0.81121 1.00000
  Sb2 Sb 0.64915 0.50000 0.31121 1.00000
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