Na5(ZrS2)7
Alexandria ALEXAlex-ID: agm008017429 · Space group: C2/c (#15)
Basic Information
Formula
Na5(ZrS2)7
Alex-ID
agm008017429
Elements
3
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,138.12
ų
Cell a
12.9971
Å
Cell b
12.9971
Å
Cell c
18.0470
Å
α angle
54.42
°
β angle
54.42
°
γ angle
27.80
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5(ZrS2)7
Na
10.00 · 19.2%
Zr
14.00 · 26.9%
S
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0391
eV/atom
Formation energy
-1.8449
eV/atom
Corrected total energy
-344.3692
eV
Raw total energy
-325.7923
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
15.3420
Total magnetisation
10.2496
μB
Additional Information
Prototype ID
A5B7C14_0_spg15
Decomposition
Na2(ZrS2)3 NaZrS2
Computed at
2024-09-14 03:55:25.035205
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: agm008017429).
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 agm008017429
data_agm008017429
_cell_length_a 12.99707
_cell_length_b 12.99707
_cell_length_c 18.04704
_cell_angle_alpha 54.42282
_cell_angle_beta 54.42282
_cell_angle_gamma 27.79930
_cell_volume 1138.11965
_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 0.92447 0.42410 0.99986 1.00000
Na2 Na 0.50000 0.00000 0.00000 1.00000
Na3 Na 0.71528 0.21510 0.50001 1.00000
Na4 Na 0.78490 0.28472 0.99999 1.00000
Na5 Na 0.07553 0.57590 0.00014 1.00000
Na6 Na 0.28472 0.78490 0.49999 1.00000
Na7 Na 0.21510 0.71528 0.00001 1.00000
Na8 Na 0.42410 0.92447 0.49986 1.00000
Na9 Na 0.57590 0.07553 0.50014 1.00000
Na10 Na 0.00000 0.50000 0.50000 1.00000
Zr1 Zr 0.60535 0.10829 0.75099 1.00000
Zr2 Zr 0.82061 0.32266 0.24924 1.00000
Zr3 Zr 0.75006 0.24994 0.75000 1.00000
Zr4 Zr 0.17939 0.67734 0.75076 1.00000
Zr5 Zr 0.39465 0.89171 0.24901 1.00000
Zr6 Zr 0.89171 0.39465 0.74901 1.00000
Zr7 Zr 0.53582 0.03707 0.24787 1.00000
Zr8 Zr 0.32266 0.82061 0.74924 1.00000
Zr9 Zr 0.67734 0.17939 0.25076 1.00000
Zr10 Zr 0.96293 0.46418 0.25213 1.00000
Zr11 Zr 0.46418 0.96293 0.75213 1.00000
Zr12 Zr 0.10829 0.60535 0.25099 1.00000
Zr13 Zr 0.24994 0.75006 0.25000 1.00000
Zr14 Zr 0.03707 0.53582 0.74787 1.00000
S1 S 0.89343 0.72413 0.86205 1.00000
S2 S 0.46454 0.29783 0.86092 1.00000
S3 S 0.55781 0.39287 0.64046 1.00000
S4 S 0.44219 0.60713 0.35954 1.00000
S5 S 0.53546 0.70217 0.13908 1.00000
S6 S 0.60713 0.44219 0.85954 1.00000
S7 S 0.68047 0.84242 0.13949 1.00000
S8 S 0.98598 0.82263 0.64102 1.00000
S9 S 0.58195 0.75250 0.35953 1.00000
S10 S 0.70217 0.53546 0.63908 1.00000
S11 S 0.75250 0.58195 0.85953 1.00000
S12 S 0.03685 0.86977 0.85992 1.00000
S13 S 0.84242 0.68047 0.63949 1.00000
S14 S 0.10657 0.27587 0.13795 1.00000
S15 S 0.72413 0.89343 0.36205 1.00000
S16 S 0.82263 0.98598 0.14102 1.00000
S17 S 0.01402 0.17737 0.35898 1.00000
S18 S 0.13023 0.96315 0.64008 1.00000
S19 S 0.17737 0.01402 0.85898 1.00000
S20 S 0.27587 0.10657 0.63795 1.00000
S21 S 0.24750 0.41805 0.14047 1.00000
S22 S 0.15758 0.31953 0.36051 1.00000
S23 S 0.86977 0.03685 0.35992 1.00000
S24 S 0.31953 0.15758 0.86051 1.00000
S25 S 0.41805 0.24750 0.64047 1.00000
S26 S 0.29783 0.46454 0.36092 1.00000
S27 S 0.39287 0.55781 0.14046 1.00000
S28 S 0.96315 0.13023 0.14008 1.00000
