NaZn(Ag2As)3
Alexandria ALEXAlex-ID: agm071270971 · Space group: P4_332 (#212)
Basic Information
Formula
NaZn(Ag2As)3
Alex-ID
agm071270971
Elements
4
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,463.62
ų
Cell a
11.3538
Å
Cell b
11.3538
Å
Cell c
11.3538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaZn(Ag2As)3
Na
4.00 · 9.1%
Zn
4.00 · 9.1%
Ag
24.00 · 54.5%
As
12.00 · 27.3%
Energy & Stability
Energy above hull
0.2650
eV/atom
Formation energy
0.1438
eV/atom
Corrected total energy
-128.2881
eV
Raw total energy
-128.2881
eV
Electronic Structure
Indirect band gap
0.6028
eV
Direct band gap
0.8537
eV
DOS at Fermi level
-0.4290
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D6_159_spg212
Decomposition
Na3As7 NaZnAs ZnAs2 Ag
Computed at
2024-08-07 04:36:51.310952
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: agm071270971).
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 agm071270971
data_agm071270971
_cell_length_a 11.35383
_cell_length_b 11.35383
_cell_length_c 11.35383
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1463.61696
_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 0.12500 0.12500 0.12500 1.00000
Na2 Na 0.37500 0.87500 0.62500 1.00000
Na3 Na 0.87500 0.62500 0.37500 1.00000
Na4 Na 0.62500 0.37500 0.87500 1.00000
Zn1 Zn 0.62500 0.62500 0.62500 1.00000
Zn2 Zn 0.87500 0.37500 0.12500 1.00000
Zn3 Zn 0.37500 0.12500 0.87500 1.00000
Zn4 Zn 0.12500 0.87500 0.37500 1.00000
Ag1 Ag 0.34712 0.78600 0.86894 1.00000
Ag2 Ag 0.15288 0.21400 0.36894 1.00000
Ag3 Ag 0.65288 0.28600 0.63106 1.00000
Ag4 Ag 0.84712 0.71400 0.13106 1.00000
Ag5 Ag 0.86894 0.34712 0.78600 1.00000
Ag6 Ag 0.36894 0.15288 0.21400 1.00000
Ag7 Ag 0.63106 0.65288 0.28600 1.00000
Ag8 Ag 0.13106 0.84712 0.71400 1.00000
Ag9 Ag 0.78600 0.86894 0.34712 1.00000
Ag10 Ag 0.21400 0.36894 0.15288 1.00000
Ag11 Ag 0.28600 0.63106 0.65288 1.00000
Ag12 Ag 0.71400 0.13106 0.84712 1.00000
Ag13 Ag 0.03600 0.09712 0.88106 1.00000
Ag14 Ag 0.46400 0.90288 0.38106 1.00000
Ag15 Ag 0.53600 0.40288 0.11894 1.00000
Ag16 Ag 0.96400 0.59712 0.61894 1.00000
Ag17 Ag 0.59712 0.61894 0.96400 1.00000
Ag18 Ag 0.40288 0.11894 0.53600 1.00000
Ag19 Ag 0.90288 0.38106 0.46400 1.00000
Ag20 Ag 0.09712 0.88106 0.03600 1.00000
Ag21 Ag 0.11894 0.53600 0.40288 1.00000
Ag22 Ag 0.61894 0.96400 0.59712 1.00000
Ag23 Ag 0.88106 0.03600 0.09712 1.00000
Ag24 Ag 0.38106 0.46400 0.90288 1.00000
As1 As 0.12500 0.72211 0.52789 1.00000
As2 As 0.37500 0.27789 0.02789 1.00000
As3 As 0.87500 0.22211 0.97211 1.00000
As4 As 0.62500 0.77789 0.47211 1.00000
As5 As 0.52789 0.12500 0.72211 1.00000
As6 As 0.02789 0.37500 0.27789 1.00000
As7 As 0.97211 0.87500 0.22211 1.00000
As8 As 0.47211 0.62500 0.77789 1.00000
As9 As 0.72211 0.52789 0.12500 1.00000
As10 As 0.27789 0.02789 0.37500 1.00000
As11 As 0.22211 0.97211 0.87500 1.00000
As12 As 0.77789 0.47211 0.62500 1.00000
