Ag3Te6MoPd
Alexandria ALEXAlex-ID: agm071151815 · Space group: P4_332 (#212)
Basic Information
Formula
Ag3Te6MoPd
Alex-ID
agm071151815
Elements
4
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,428.59
ų
Cell a
11.2625
Å
Cell b
11.2625
Å
Cell c
11.2625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ag3Te6MoPd
Ag
12.00 · 27.3%
Te
24.00 · 54.5%
Mo
4.00 · 9.1%
Pd
4.00 · 9.1%
Energy & Stability
Energy above hull
0.2948
eV/atom
Formation energy
0.1060
eV/atom
Corrected total energy
-169.0449
eV
Raw total energy
-169.0449
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0064
Total magnetisation
7.7805
μB
Additional Information
Prototype ID
ABC3D6_161_spg212
Decomposition
Ag2Te Te2Pd Te2Mo Te
Computed at
2024-08-07 03:43:58.551044
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: agm071151815).
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 agm071151815
data_agm071151815
_cell_length_a 11.26253
_cell_length_b 11.26253
_cell_length_c 11.26253
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1428.59076
_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
Ag1 Ag 0.12500 0.66070 0.58930 1.00000
Ag2 Ag 0.37500 0.33930 0.08930 1.00000
Ag3 Ag 0.87500 0.16070 0.91070 1.00000
Ag4 Ag 0.62500 0.83930 0.41070 1.00000
Ag5 Ag 0.58930 0.12500 0.66070 1.00000
Ag6 Ag 0.08930 0.37500 0.33930 1.00000
Ag7 Ag 0.91070 0.87500 0.16070 1.00000
Ag8 Ag 0.41070 0.62500 0.83930 1.00000
Ag9 Ag 0.66070 0.58930 0.12500 1.00000
Ag10 Ag 0.33930 0.08930 0.37500 1.00000
Ag11 Ag 0.16070 0.91070 0.87500 1.00000
Ag12 Ag 0.83930 0.41070 0.62500 1.00000
Te1 Te 0.40520 0.87462 0.87267 1.00000
Te2 Te 0.09480 0.12538 0.37267 1.00000
Te3 Te 0.59480 0.37462 0.62733 1.00000
Te4 Te 0.90520 0.62538 0.12733 1.00000
Te5 Te 0.87267 0.40520 0.87462 1.00000
Te6 Te 0.37267 0.09480 0.12538 1.00000
Te7 Te 0.62733 0.59480 0.37462 1.00000
Te8 Te 0.12733 0.90520 0.62538 1.00000
Te9 Te 0.87462 0.87267 0.40520 1.00000
Te10 Te 0.12538 0.37267 0.09480 1.00000
Te11 Te 0.37462 0.62733 0.59480 1.00000
Te12 Te 0.62538 0.12733 0.90520 1.00000
Te13 Te 0.12462 0.15520 0.87733 1.00000
Te14 Te 0.37538 0.84480 0.37733 1.00000
Te15 Te 0.62462 0.34480 0.12267 1.00000
Te16 Te 0.87538 0.65520 0.62267 1.00000
Te17 Te 0.65520 0.62267 0.87538 1.00000
Te18 Te 0.34480 0.12267 0.62462 1.00000
Te19 Te 0.84480 0.37733 0.37538 1.00000
Te20 Te 0.15520 0.87733 0.12462 1.00000
Te21 Te 0.12267 0.62462 0.34480 1.00000
Te22 Te 0.62267 0.87538 0.65520 1.00000
Te23 Te 0.87733 0.12462 0.15520 1.00000
Te24 Te 0.37733 0.37538 0.84480 1.00000
Mo1 Mo 0.12500 0.12500 0.12500 1.00000
Mo2 Mo 0.37500 0.87500 0.62500 1.00000
Mo3 Mo 0.87500 0.62500 0.37500 1.00000
Mo4 Mo 0.62500 0.37500 0.87500 1.00000
Pd1 Pd 0.62500 0.62500 0.62500 1.00000
Pd2 Pd 0.87500 0.37500 0.12500 1.00000
Pd3 Pd 0.37500 0.12500 0.87500 1.00000
Pd4 Pd 0.12500 0.87500 0.37500 1.00000
