NiAg6S3F2
Alexandria ALEXAlex-ID: agm071254643 · Space group: P4_332 (#212)
Basic Information
Formula
NiAg6S3F2
Alex-ID
agm071254643
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,146.59
ų
Cell a
10.4665
Å
Cell b
10.4665
Å
Cell c
10.4665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NiAg6S3F2
Ni
4.00 · 8.3%
Ag
24.00 · 50.0%
S
12.00 · 25.0%
F
8.00 · 16.7%
Energy & Stability
Energy above hull
0.3517
eV/atom
Formation energy
-0.3807
eV/atom
Corrected total energy
-170.7312
eV
Raw total energy
-154.1137
eV
Electronic Structure
Indirect band gap
0.5022
eV
Direct band gap
0.6566
eV
DOS at Fermi level
-0.4545
Total magnetisation
8.1798
μB
Additional Information
Prototype ID
AB2C3D6_634_spg212
Decomposition
NiF2 Ag2S
Computed at
2024-08-06 16:00:55.494968
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: agm071254643).
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 agm071254643
data_agm071254643
_cell_length_a 10.46653
_cell_length_b 10.46653
_cell_length_c 10.46653
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1146.59089
_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
Ni1 Ni 0.12500 0.12500 0.12500 1.00000
Ni2 Ni 0.37500 0.87500 0.62500 1.00000
Ni3 Ni 0.87500 0.62500 0.37500 1.00000
Ni4 Ni 0.62500 0.37500 0.87500 1.00000
Ag1 Ag 0.40793 0.83847 0.27086 1.00000
Ag2 Ag 0.09207 0.16153 0.77086 1.00000
Ag3 Ag 0.59207 0.33847 0.22914 1.00000
Ag4 Ag 0.90793 0.66153 0.72914 1.00000
Ag5 Ag 0.27086 0.40793 0.83847 1.00000
Ag6 Ag 0.77086 0.09207 0.16153 1.00000
Ag7 Ag 0.22914 0.59207 0.33847 1.00000
Ag8 Ag 0.72914 0.90793 0.66153 1.00000
Ag9 Ag 0.83847 0.27086 0.40793 1.00000
Ag10 Ag 0.16153 0.77086 0.09207 1.00000
Ag11 Ag 0.33847 0.22914 0.59207 1.00000
Ag12 Ag 0.66153 0.72914 0.90793 1.00000
Ag13 Ag 0.08847 0.15793 0.47914 1.00000
Ag14 Ag 0.41153 0.84207 0.97914 1.00000
Ag15 Ag 0.58847 0.34207 0.52086 1.00000
Ag16 Ag 0.91153 0.65793 0.02086 1.00000
Ag17 Ag 0.65793 0.02086 0.91153 1.00000
Ag18 Ag 0.34207 0.52086 0.58847 1.00000
Ag19 Ag 0.84207 0.97914 0.41153 1.00000
Ag20 Ag 0.15793 0.47914 0.08847 1.00000
Ag21 Ag 0.52086 0.58847 0.34207 1.00000
Ag22 Ag 0.02086 0.91153 0.65793 1.00000
Ag23 Ag 0.47914 0.08847 0.15793 1.00000
Ag24 Ag 0.97914 0.41153 0.84207 1.00000
S1 S 0.62500 0.22470 0.02530 1.00000
S2 S 0.87500 0.77530 0.52530 1.00000
S3 S 0.37500 0.72470 0.47470 1.00000
S4 S 0.12500 0.27530 0.97470 1.00000
S5 S 0.02530 0.62500 0.22470 1.00000
S6 S 0.52530 0.87500 0.77530 1.00000
S7 S 0.47470 0.37500 0.72470 1.00000
S8 S 0.97470 0.12500 0.27530 1.00000
S9 S 0.22470 0.02530 0.62500 1.00000
S10 S 0.77530 0.52530 0.87500 1.00000
S11 S 0.72470 0.47470 0.37500 1.00000
S12 S 0.27530 0.97470 0.12500 1.00000
F1 F 0.38095 0.38095 0.38095 1.00000
F2 F 0.11905 0.61905 0.88095 1.00000
F3 F 0.61905 0.88095 0.11905 1.00000
F4 F 0.88095 0.11905 0.61905 1.00000
F5 F 0.63095 0.13095 0.36905 1.00000
F6 F 0.86905 0.86905 0.86905 1.00000
F7 F 0.13095 0.36905 0.63095 1.00000
F8 F 0.36905 0.63095 0.13095 1.00000
