K2Pd(S4O13)2
Alexandria ALEXAlex-ID: agm008932271 · Space group: P2_1/c (#14)
Basic Information
Formula
K2Pd(S4O13)2
Alex-ID
agm008932271
Elements
4
Sites
74
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,257.25
ų
Cell a
7.7078
Å
Cell b
16.8346
Å
Cell c
9.9534
Å
α angle
90.00
°
β angle
103.23
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Pd(S4O13)2
K
4.00 · 5.4%
Pd
2.00 · 2.7%
S
16.00 · 21.6%
O
52.00 · 70.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.8861
eV/atom
Corrected total energy
-478.2347
eV
Raw total energy
-431.1002
eV
Electronic Structure
Indirect band gap
1.4790
eV
Direct band gap
1.4791
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.1213
μB
Additional Information
Prototype ID
AB2C8D26_1_spg14
Decomposition
K2Pd(S4O13)2
Computed at
2024-12-19 04:46:36.495603
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: agm008932271).
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 agm008932271
data_agm008932271
_cell_length_a 7.70783
_cell_length_b 16.83462
_cell_length_c 9.95338
_cell_angle_alpha 90.00000
_cell_angle_beta 103.23174
_cell_angle_gamma 90.00000
_cell_volume 1257.24789
_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
K1 K 0.73005 0.88231 0.62998 1.00000
K2 K 0.26995 0.38231 0.87002 1.00000
K3 K 0.26995 0.11769 0.37002 1.00000
K4 K 0.73005 0.61769 0.12998 1.00000
Pd1 Pd 0.50000 0.50000 0.50000 1.00000
Pd2 Pd 0.50000 0.00000 0.00000 1.00000
S1 S 0.27376 0.88099 0.78590 1.00000
S2 S 0.72624 0.38099 0.71410 1.00000
S3 S 0.72624 0.11901 0.21410 1.00000
S4 S 0.27376 0.61901 0.28590 1.00000
S5 S 0.32577 0.70696 0.81169 1.00000
S6 S 0.67423 0.20696 0.68831 1.00000
S7 S 0.67423 0.29304 0.18831 1.00000
S8 S 0.32577 0.79304 0.31169 1.00000
S9 S 0.02941 0.60141 0.82228 1.00000
S10 S 0.97059 0.10141 0.67772 1.00000
S11 S 0.97059 0.39859 0.17772 1.00000
S12 S 0.02941 0.89859 0.32228 1.00000
S13 S 0.76720 0.64388 0.56567 1.00000
S14 S 0.23280 0.14388 0.93433 1.00000
S15 S 0.23280 0.35612 0.43433 1.00000
S16 S 0.76720 0.85612 0.06567 1.00000
O1 O 0.09357 0.86499 0.71515 1.00000
O2 O 0.90643 0.36499 0.78485 1.00000
O3 O 0.90643 0.13501 0.28485 1.00000
O4 O 0.09357 0.63501 0.21515 1.00000
O5 O 0.28332 0.93258 0.90901 1.00000
O6 O 0.71668 0.43258 0.59099 1.00000
O7 O 0.71668 0.06742 0.09099 1.00000
O8 O 0.28332 0.56742 0.40901 1.00000
O9 O 0.40596 0.89623 0.70836 1.00000
O10 O 0.59404 0.39623 0.79164 1.00000
O11 O 0.59404 0.10377 0.29164 1.00000
O12 O 0.40596 0.60377 0.20836 1.00000
O13 O 0.34894 0.79221 0.87747 1.00000
O14 O 0.65106 0.29221 0.62253 1.00000
O15 O 0.65106 0.20779 0.12253 1.00000
O16 O 0.34894 0.70779 0.37747 1.00000
O17 O 0.45600 0.65774 0.89783 1.00000
O18 O 0.54400 0.15774 0.60217 1.00000
O19 O 0.54400 0.34226 0.10217 1.00000
O20 O 0.45600 0.84226 0.39783 1.00000
O21 O 0.29889 0.70792 0.66537 1.00000
O22 O 0.70111 0.20792 0.83463 1.00000
O23 O 0.70111 0.29208 0.33463 1.00000
O24 O 0.29889 0.79208 0.16537 1.00000
O25 O 0.12718 0.68785 0.84950 1.00000
O26 O 0.87282 0.18785 0.65050 1.00000
O27 O 0.87282 0.31215 0.15050 1.00000
O28 O 0.12718 0.81215 0.34950 1.00000
O29 O 0.16061 0.54018 0.85646 1.00000
O30 O 0.83939 0.04018 0.64354 1.00000
O31 O 0.83939 0.45982 0.14354 1.00000
O32 O 0.16061 0.95982 0.35646 1.00000
O33 O 0.88495 0.60822 0.88908 1.00000
O34 O 0.11505 0.10822 0.61092 1.00000
O35 O 0.11505 0.39178 0.11092 1.00000
O36 O 0.88495 0.89178 0.38908 1.00000
O37 O 0.96219 0.59717 0.65974 1.00000
O38 O 0.03781 0.09717 0.84026 1.00000
O39 O 0.03781 0.40283 0.34026 1.00000
O40 O 0.96219 0.90283 0.15974 1.00000
O41 O 0.77524 0.72265 0.62156 1.00000
O42 O 0.22476 0.22265 0.87844 1.00000
O43 O 0.22476 0.27735 0.37844 1.00000
O44 O 0.77524 0.77735 0.12156 1.00000
O45 O 0.79013 0.63054 0.42865 1.00000
O46 O 0.20987 0.13054 0.07135 1.00000
O47 O 0.20987 0.36946 0.57135 1.00000
O48 O 0.79013 0.86946 0.92865 1.00000
O49 O 0.62176 0.59691 0.60502 1.00000
O50 O 0.37824 0.09691 0.89498 1.00000
O51 O 0.37824 0.40309 0.39498 1.00000
O52 O 0.62176 0.90309 0.10502 1.00000
