Na6TlSb4
Alexandria ALEXAlex-ID: agm006229072 · Space group: C2/c (#15)
Basic Information
Formula
Na6TlSb4
Alex-ID
agm006229072
Elements
3
Sites
44
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,329.14
ų
Cell a
9.2251
Å
Cell b
9.2251
Å
Cell c
18.0368
Å
α angle
70.08
°
β angle
70.08
°
γ angle
72.92
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na6TlSb4
Na
24.00 · 54.5%
Tl
4.00 · 9.1%
Sb
16.00 · 36.4%
Energy & Stability
Energy above hull
0.0451
eV/atom
Formation energy
-0.2981
eV/atom
Corrected total energy
-120.1963
eV
Raw total energy
-120.1963
eV
Electronic Structure
Indirect band gap
0.0923
eV
Direct band gap
0.1735
eV
DOS at Fermi level
7.2717
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C6_41_spg15
Decomposition
Na2TlSb Na3Sb NaSb
Computed at
2024-11-01 19:46:41
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: agm006229072).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006229072
data_agm006229072
_cell_length_a 9.22506
_cell_length_b 9.22506
_cell_length_c 18.03681
_cell_angle_alpha 70.08146
_cell_angle_beta 70.08146
_cell_angle_gamma 72.92293
_cell_volume 1329.14201
_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 0.53016 0.84745 0.94803 1.00000
Na2 Na 0.15255 0.46984 0.55197 1.00000
Na3 Na 0.46984 0.15255 0.05197 1.00000
Na4 Na 0.84745 0.53016 0.44803 1.00000
Na5 Na 0.96357 0.65411 0.89213 1.00000
Na6 Na 0.34589 0.03643 0.60787 1.00000
Na7 Na 0.03643 0.34589 0.10787 1.00000
Na8 Na 0.65411 0.96357 0.39213 1.00000
Na9 Na 0.79520 0.95023 0.73506 1.00000
Na10 Na 0.04977 0.20480 0.76494 1.00000
Na11 Na 0.20480 0.04977 0.26494 1.00000
Na12 Na 0.95023 0.79520 0.23506 1.00000
Na13 Na 0.52718 0.70644 0.76298 1.00000
Na14 Na 0.29356 0.47282 0.73702 1.00000
Na15 Na 0.47282 0.29356 0.23702 1.00000
Na16 Na 0.70644 0.52718 0.26298 1.00000
Na17 Na 0.16844 0.89034 0.91834 1.00000
Na18 Na 0.10966 0.83156 0.58166 1.00000
Na19 Na 0.83156 0.10966 0.08166 1.00000
Na20 Na 0.89034 0.16844 0.41834 1.00000
Na21 Na 0.74929 0.39678 0.90595 1.00000
Na22 Na 0.60322 0.25071 0.59405 1.00000
Na23 Na 0.25071 0.60322 0.09405 1.00000
Na24 Na 0.39678 0.74929 0.40595 1.00000
Tl1 Tl 0.55812 0.24137 0.83224 1.00000
Tl2 Tl 0.75863 0.44188 0.66776 1.00000
Tl3 Tl 0.44188 0.75863 0.16776 1.00000
Tl4 Tl 0.24137 0.55812 0.33224 1.00000
Sb1 Sb 0.30120 0.49124 0.93205 1.00000
Sb2 Sb 0.50876 0.69880 0.56795 1.00000
Sb3 Sb 0.69880 0.50876 0.06795 1.00000
Sb4 Sb 0.49124 0.30120 0.43205 1.00000
Sb5 Sb 0.80367 0.01218 0.92619 1.00000
Sb6 Sb 0.98782 0.19633 0.57381 1.00000
Sb7 Sb 0.19633 0.98782 0.07381 1.00000
Sb8 Sb 0.01218 0.80367 0.42619 1.00000
Sb9 Sb 0.41376 0.06224 0.76497 1.00000
Sb10 Sb 0.93776 0.58624 0.73503 1.00000
Sb11 Sb 0.58624 0.93776 0.23503 1.00000
Sb12 Sb 0.06224 0.41376 0.26497 1.00000
Sb13 Sb 0.86269 0.73336 0.06778 1.00000
Sb14 Sb 0.26664 0.13731 0.43222 1.00000
Sb15 Sb 0.13731 0.26664 0.93222 1.00000
Sb16 Sb 0.73336 0.86269 0.56778 1.00000
