YAg2(Te2Au)3
Alexandria ALEXAlex-ID: agm070990965 · Space group: P4_332 (#212)
Basic Information
Formula
YAg2(Te2Au)3
Alex-ID
agm070990965
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,277.96
ų
Cell a
10.8519
Å
Cell b
10.8519
Å
Cell c
10.8519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
YAg2(Te2Au)3
Y
4.00 · 8.3%
Ag
8.00 · 16.7%
Te
24.00 · 50.0%
Au
12.00 · 25.0%
Energy & Stability
Energy above hull
0.2515
eV/atom
Formation energy
-0.1169
eV/atom
Corrected total energy
-169.0014
eV
Raw total energy
-169.0014
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
17.2547
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_637_spg212
Decomposition
Y(AgTe)3 YTe3 TeAu
Computed at
2024-08-07 09:15:49.356308
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: agm070990965).
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 agm070990965
data_agm070990965
_cell_length_a 10.85191
_cell_length_b 10.85191
_cell_length_c 10.85191
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1277.96496
_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
Y1 Y 0.62500 0.62500 0.62500 1.00000
Y2 Y 0.87500 0.37500 0.12500 1.00000
Y3 Y 0.37500 0.12500 0.87500 1.00000
Y4 Y 0.12500 0.87500 0.37500 1.00000
Ag1 Ag 0.45009 0.45009 0.45009 1.00000
Ag2 Ag 0.04991 0.54991 0.95009 1.00000
Ag3 Ag 0.54991 0.95009 0.04991 1.00000
Ag4 Ag 0.95009 0.04991 0.54991 1.00000
Ag5 Ag 0.70009 0.20009 0.29991 1.00000
Ag6 Ag 0.79991 0.79991 0.79991 1.00000
Ag7 Ag 0.20009 0.29991 0.70009 1.00000
Ag8 Ag 0.29991 0.70009 0.20009 1.00000
Te1 Te 0.07418 0.16979 0.35652 1.00000
Te2 Te 0.42582 0.83021 0.85652 1.00000
Te3 Te 0.92582 0.66979 0.14348 1.00000
Te4 Te 0.57418 0.33021 0.64348 1.00000
Te5 Te 0.35652 0.07418 0.16979 1.00000
Te6 Te 0.85652 0.42582 0.83021 1.00000
Te7 Te 0.14348 0.92582 0.66979 1.00000
Te8 Te 0.64348 0.57418 0.33021 1.00000
Te9 Te 0.16979 0.35652 0.07418 1.00000
Te10 Te 0.83021 0.85652 0.42582 1.00000
Te11 Te 0.66979 0.14348 0.92582 1.00000
Te12 Te 0.33021 0.64348 0.57418 1.00000
Te13 Te 0.41979 0.82418 0.39348 1.00000
Te14 Te 0.08021 0.17582 0.89348 1.00000
Te15 Te 0.91979 0.67582 0.60652 1.00000
Te16 Te 0.58021 0.32418 0.10652 1.00000
Te17 Te 0.32418 0.10652 0.58021 1.00000
Te18 Te 0.67582 0.60652 0.91979 1.00000
Te19 Te 0.17582 0.89348 0.08021 1.00000
Te20 Te 0.82418 0.39348 0.41979 1.00000
Te21 Te 0.60652 0.91979 0.67582 1.00000
Te22 Te 0.10652 0.58021 0.32418 1.00000
Te23 Te 0.39348 0.41979 0.82418 1.00000
Te24 Te 0.89348 0.08021 0.17582 1.00000
Au1 Au 0.62500 0.95396 0.29604 1.00000
Au2 Au 0.87500 0.04604 0.79604 1.00000
Au3 Au 0.37500 0.45396 0.20396 1.00000
Au4 Au 0.12500 0.54604 0.70396 1.00000
Au5 Au 0.29604 0.62500 0.95396 1.00000
Au6 Au 0.79604 0.87500 0.04604 1.00000
Au7 Au 0.20396 0.37500 0.45396 1.00000
Au8 Au 0.70396 0.12500 0.54604 1.00000
Au9 Au 0.95396 0.29604 0.62500 1.00000
Au10 Au 0.04604 0.79604 0.87500 1.00000
Au11 Au 0.45396 0.20396 0.37500 1.00000
Au12 Au 0.54604 0.70396 0.12500 1.00000
