NaLa(AlTe2)4
Alexandria ALEXAlex-ID: agm061421968 · Space group: Fddd (#70)
Basic Information
Formula
NaLa(AlTe2)4
Alex-ID
agm061421968
Elements
4
Sites
56
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,855.42
ų
Cell a
13.5303
Å
Cell b
13.5303
Å
Cell c
13.4398
Å
α angle
74.66
°
β angle
105.34
°
γ angle
61.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaLa(AlTe2)4
Na
4.00 · 7.1%
La
4.00 · 7.1%
Al
16.00 · 28.6%
Te
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7314
eV/atom
Corrected total energy
-226.4040
eV
Raw total energy
-226.4040
eV
Electronic Structure
Indirect band gap
1.2975
eV
Direct band gap
1.2975
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D8_22_spg70
Decomposition
NaLa(AlTe2)4
Computed at
2024-12-11 03:12:02
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: agm061421968).
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 agm061421968
data_agm061421968
_cell_length_a 13.53027
_cell_length_b 13.53027
_cell_length_c 13.43980
_cell_angle_alpha 74.65636
_cell_angle_beta 105.34364
_cell_angle_gamma 61.69232
_cell_volume 1855.42197
_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 0.12745 0.12745 0.75000 1.00000
Na2 Na 0.87255 0.87255 0.25000 1.00000
Na3 Na 0.62234 0.62234 0.75000 1.00000
Na4 Na 0.37766 0.37766 0.25000 1.00000
La1 La 0.87499 0.87499 0.75000 1.00000
La2 La 0.12501 0.12501 0.25000 1.00000
La3 La 0.37491 0.37491 0.75000 1.00000
La4 La 0.62509 0.62509 0.25000 1.00000
Al1 Al 0.12868 0.86723 0.51831 1.00000
Al2 Al 0.86723 0.12868 0.98169 1.00000
Al3 Al 0.36611 0.63624 0.39122 1.00000
Al4 Al 0.38953 0.11441 0.51824 1.00000
Al5 Al 0.63389 0.36376 0.60878 1.00000
Al6 Al 0.11441 0.38953 0.98176 1.00000
Al7 Al 0.52735 0.97483 0.89119 1.00000
Al8 Al 0.47265 0.02517 0.10881 1.00000
Al9 Al 0.02517 0.47265 0.39119 1.00000
Al10 Al 0.87132 0.13277 0.48169 1.00000
Al11 Al 0.97483 0.52735 0.60881 1.00000
Al12 Al 0.88559 0.61047 0.01824 1.00000
Al13 Al 0.63624 0.36611 0.10878 1.00000
Al14 Al 0.61047 0.88559 0.48176 1.00000
Al15 Al 0.13277 0.87132 0.01831 1.00000
Al16 Al 0.36376 0.63389 0.89122 1.00000
Te1 Te 0.15113 0.84869 0.33134 1.00000
Te2 Te 0.08434 0.09161 0.00236 1.00000
Te3 Te 0.09295 0.58404 0.50243 1.00000
Te4 Te 0.09161 0.08434 0.49764 1.00000
Te5 Te 0.41596 0.90705 0.00243 1.00000
Te6 Te 0.34188 0.65231 0.68340 1.00000
Te7 Te 0.32002 0.18021 0.16869 1.00000
Te8 Te 0.90705 0.41596 0.49757 1.00000
Te9 Te 0.65231 0.34188 0.81660 1.00000
Te10 Te 0.59389 0.08207 0.50248 1.00000
Te11 Te 0.90839 0.91566 0.50236 1.00000
Te12 Te 0.15131 0.84887 0.83134 1.00000
Te13 Te 0.65869 0.83590 0.31665 1.00000
Te14 Te 0.34131 0.16410 0.68335 1.00000
Te15 Te 0.41370 0.40931 0.99772 1.00000
Te16 Te 0.40611 0.91793 0.49752 1.00000
Te17 Te 0.67998 0.81979 0.83131 1.00000
Te18 Te 0.34769 0.65812 0.18340 1.00000
Te19 Te 0.84887 0.15131 0.66866 1.00000
Te20 Te 0.84869 0.15113 0.16866 1.00000
Te21 Te 0.91793 0.40611 0.00248 1.00000
Te22 Te 0.91566 0.90839 0.99764 1.00000
Te23 Te 0.18021 0.32002 0.33131 1.00000
Te24 Te 0.83590 0.65869 0.18335 1.00000
Te25 Te 0.65812 0.34769 0.31660 1.00000
Te26 Te 0.58630 0.59069 0.00228 1.00000
Te27 Te 0.08207 0.59389 0.99752 1.00000
Te28 Te 0.40931 0.41370 0.50228 1.00000
Te29 Te 0.81979 0.67998 0.66869 1.00000
Te30 Te 0.58404 0.09295 0.99757 1.00000
Te31 Te 0.16410 0.34131 0.81665 1.00000
Te32 Te 0.59069 0.58630 0.49772 1.00000
