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NaTlSb2

Alexandria ALEX

Alex-ID: agm005653909 · Space group: Cmcm (#63)

Basic Information

Formula
NaTlSb2
Alex-ID
agm005653909
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
262.28
ų
Cell a
8.0717
Å
Cell b
8.0717
Å
Cell c
6.6634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlSb2
Na
2.00 · 25.0%
Tl
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.1491
eV/atom
Corrected total energy
-25.0532
eV
Raw total energy
-25.0532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1370
eV
DOS at Fermi level
1.8466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7787_spg63

Decomposition

Tl2Sb Sb NaSb

Computed at

2023-07-15 11:56:21.226069

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: agm005653909).

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 agm005653909
data_agm005653909
_cell_length_a     8.07174
_cell_length_b     8.07174
_cell_length_c     6.66337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.83278
_cell_volume       262.28150
_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 0.04900 0.95100 0.25000 1.00000
  Na2 Na 0.95100 0.04900 0.75000 1.00000
  Tl1 Tl 0.79059 0.20941 0.25000 1.00000
  Tl2 Tl 0.20941 0.79059 0.75000 1.00000
  Sb1 Sb 0.59580 0.40420 0.96869 1.00000
  Sb2 Sb 0.40420 0.59580 0.03131 1.00000
  Sb3 Sb 0.40420 0.59580 0.46869 1.00000
  Sb4 Sb 0.59580 0.40420 0.53131 1.00000
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