Ba6NaCu3Te14
Alexandria ALEXAlex-ID: agm005236376 · Space group: P6_3/mcm (#193)
Basic Information
Formula
Ba6NaCu3Te14
Alex-ID
agm005236376
Elements
4
Sites
48
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
1,628.47
ų
Cell a
14.3513
Å
Cell b
14.3513
Å
Cell c
9.1300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba6NaCu3Te14
Ba
12.00 · 25.0%
Na
2.00 · 4.2%
Cu
6.00 · 12.5%
Te
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9925
eV/atom
Corrected total energy
-185.8973
eV
Raw total energy
-185.8973
eV
Electronic Structure
Indirect band gap
0.6443
eV
Direct band gap
0.8403
eV
DOS at Fermi level
-0.5947
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C6D14_2_spg193
Decomposition
Ba6NaCu3Te14
Computed at
2022-12-14 17:57:53.583528
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: agm005236376).
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 agm005236376
data_agm005236376
_cell_length_a 14.35127
_cell_length_b 14.35127
_cell_length_c 9.12995
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1628.47151
_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
Ba1 Ba 0.24342 0.79236 0.25000 1.00000
Ba2 Ba 0.45105 0.24342 0.75000 1.00000
Ba3 Ba 0.54895 0.79236 0.75000 1.00000
Ba4 Ba 0.79236 0.54895 0.75000 1.00000
Ba5 Ba 0.75658 0.54895 0.25000 1.00000
Ba6 Ba 0.24342 0.45105 0.75000 1.00000
Ba7 Ba 0.79236 0.24342 0.25000 1.00000
Ba8 Ba 0.75658 0.20764 0.75000 1.00000
Ba9 Ba 0.20764 0.45105 0.25000 1.00000
Ba10 Ba 0.20764 0.75658 0.75000 1.00000
Ba11 Ba 0.54895 0.75658 0.25000 1.00000
Ba12 Ba 0.45105 0.20764 0.25000 1.00000
Na1 Na 0.00000 0.00000 0.50000 1.00000
Na2 Na 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.80850 1.00000 0.25000 1.00000
Cu2 Cu 0.80850 0.80850 0.75000 1.00000
Cu3 Cu 1.00000 0.80850 0.25000 1.00000
Cu4 Cu 0.19150 0.00000 0.75000 1.00000
Cu5 Cu 0.19150 0.19150 0.25000 1.00000
Cu6 Cu 0.00000 0.19150 0.75000 1.00000
Te1 Te 0.17150 0.00000 0.25000 1.00000
Te2 Te 0.33333 0.66667 0.00000 1.00000
Te3 Te 0.00000 0.31696 0.52565 1.00000
Te4 Te 0.82850 1.00000 0.75000 1.00000
Te5 Te 0.68304 0.68304 0.97435 1.00000
Te6 Te 0.31696 0.00000 0.97435 1.00000
Te7 Te 0.00000 0.17150 0.25000 1.00000
Te8 Te 1.00000 0.68304 0.47435 1.00000
Te9 Te 1.00000 0.68304 0.02565 1.00000
Te10 Te 0.00000 0.46630 0.75000 1.00000
Te11 Te 0.31696 0.31696 0.02565 1.00000
Te12 Te 0.82850 0.82850 0.25000 1.00000
Te13 Te 0.46630 0.00000 0.75000 1.00000
Te14 Te 0.68304 1.00000 0.02565 1.00000
Te15 Te 0.66667 0.33333 0.50000 1.00000
Te16 Te 0.66667 0.33333 0.00000 1.00000
Te17 Te 0.68304 1.00000 0.47435 1.00000
Te18 Te 0.53370 0.53370 0.75000 1.00000
Te19 Te 0.46630 0.46630 0.25000 1.00000
Te20 Te 0.31696 0.00000 0.52565 1.00000
Te21 Te 0.68304 0.68304 0.52565 1.00000
Te22 Te 0.00000 0.31696 0.97435 1.00000
Te23 Te 0.33333 0.66667 0.50000 1.00000
Te24 Te 0.31696 0.31696 0.47435 1.00000
Te25 Te 1.00000 0.53370 0.25000 1.00000
Te26 Te 0.53370 1.00000 0.25000 1.00000
Te27 Te 1.00000 0.82850 0.75000 1.00000
Te28 Te 0.17150 0.17150 0.75000 1.00000
