Na5(InTe3)2
Alexandria ALEXAlex-ID: agm005251929 · Space group: Cmc2_1 (#36)
Basic Information
Formula
Na5(InTe3)2
Alex-ID
agm005251929
Elements
3
Sites
52
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
1,684.22
ų
Cell a
8.9781
Å
Cell b
8.9781
Å
Cell c
23.8437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.80
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5(InTe3)2
Na
20.00 · 38.5%
In
8.00 · 15.4%
Te
24.00 · 46.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6977
eV/atom
Corrected total energy
-160.2172
eV
Raw total energy
-160.2172
eV
Electronic Structure
Indirect band gap
0.8979
eV
Direct band gap
0.8979
eV
DOS at Fermi level
-0.1358
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B5C6_18_spg36
Decomposition
Na5(InTe3)2
Computed at
2022-12-16 06:34:41.365785
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: agm005251929).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005251929
data_agm005251929
_cell_length_a 8.97809
_cell_length_b 8.97809
_cell_length_c 23.84371
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 118.79980
_cell_volume 1684.21913
_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 0.75778 0.74212 0.24704 1.00000
Na2 Na 0.24222 0.25788 0.74704 1.00000
Na3 Na 0.25788 0.24222 0.24704 1.00000
Na4 Na 0.74212 0.75778 0.74704 1.00000
Na5 Na 0.01201 0.49667 0.25324 1.00000
Na6 Na 0.98799 0.50333 0.75324 1.00000
Na7 Na 0.50333 0.98799 0.25324 1.00000
Na8 Na 0.49667 0.01201 0.75324 1.00000
Na9 Na 0.91598 0.56407 0.08820 1.00000
Na10 Na 0.08402 0.43593 0.58820 1.00000
Na11 Na 0.43593 0.08402 0.08820 1.00000
Na12 Na 0.56407 0.91598 0.58820 1.00000
Na13 Na 0.16280 0.31213 0.41192 1.00000
Na14 Na 0.83720 0.68787 0.91192 1.00000
Na15 Na 0.68787 0.83720 0.41192 1.00000
Na16 Na 0.31213 0.16280 0.91192 1.00000
Na17 Na 0.18283 0.43221 0.00002 1.00000
Na18 Na 0.81717 0.56779 0.50002 1.00000
Na19 Na 0.56779 0.81717 0.00002 1.00000
Na20 Na 0.43221 0.18283 0.50002 1.00000
In1 In 0.96789 0.03211 0.11937 1.00000
In2 In 0.03211 0.96789 0.61937 1.00000
In3 In 0.73738 0.26262 0.37888 1.00000
In4 In 0.26262 0.73738 0.87888 1.00000
In5 In 0.21897 0.78103 0.38326 1.00000
In6 In 0.78103 0.21897 0.88326 1.00000
In7 In 0.48938 0.51062 0.11995 1.00000
In8 In 0.51062 0.48938 0.61995 1.00000
Te1 Te 0.77971 0.22029 0.00386 1.00000
Te2 Te 0.22029 0.77971 0.50386 1.00000
Te3 Te 0.88209 0.11791 0.30896 1.00000
Te4 Te 0.11791 0.88209 0.80896 1.00000
Te5 Te 0.63296 0.36704 0.19033 1.00000
Te6 Te 0.36704 0.63296 0.69033 1.00000
Te7 Te 0.96965 0.03035 0.99856 1.00000
Te8 Te 0.03035 0.96965 0.49856 1.00000
Te9 Te 0.86209 0.62022 0.35953 1.00000
Te10 Te 0.13791 0.37978 0.85953 1.00000
Te11 Te 0.37978 0.13791 0.35953 1.00000
Te12 Te 0.62022 0.86209 0.85953 1.00000
Te13 Te 0.13373 0.39082 0.14106 1.00000
Te14 Te 0.86627 0.60918 0.64106 1.00000
Te15 Te 0.60918 0.86627 0.14106 1.00000
Te16 Te 0.39082 0.13373 0.64106 1.00000
Te17 Te 0.54767 0.45233 0.00749 1.00000
Te18 Te 0.45233 0.54767 0.50749 1.00000
Te19 Te 0.37375 0.62625 0.32503 1.00000
Te20 Te 0.62625 0.37375 0.82503 1.00000
Te21 Te 0.87545 0.12455 0.67588 1.00000
Te22 Te 0.12455 0.87545 0.17588 1.00000
Te23 Te 0.79663 0.20337 0.49124 1.00000
Te24 Te 0.20337 0.79663 0.99124 1.00000
