MnPd2(SO4)4
Alexandria ALEXAlex-ID: agm020066534 · Space group: Fdd2 (#43)
Basic Information
Formula
MnPd2(SO4)4
Alex-ID
agm020066534
Elements
4
Sites
46
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
686.21
ų
Cell a
9.1576
Å
Cell b
9.1576
Å
Cell c
10.1537
Å
α angle
72.26
°
β angle
107.74
°
γ angle
71.12
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnPd2(SO4)4
Mn
2.00 · 4.3%
Pd
4.00 · 8.7%
S
8.00 · 17.4%
O
32.00 · 69.6%
Energy & Stability
Energy above hull
0.0128
eV/atom
Formation energy
-1.6927
eV/atom
Corrected total energy
-308.6590
eV
Raw total energy
-277.5163
eV
Electronic Structure
Indirect band gap
0.0066
eV
Direct band gap
0.0105
eV
DOS at Fermi level
22.0154
Total magnetisation
6.1413
μB
Additional Information
Prototype ID
AB2C4D16_7_spg15
Decomposition
Mn2(SO4)3 PdSO4 Pd(SO4)2
Computed at
2024-12-13 03:52:18
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: agm020066534).
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 agm020066534
data_agm020066534
_cell_length_a 9.15760
_cell_length_b 9.15760
_cell_length_c 10.15366
_cell_angle_alpha 72.25809
_cell_angle_beta 107.74190
_cell_angle_gamma 71.11857
_cell_volume 686.21488
_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
Mn1 Mn 0.11669 0.13331 0.50003 1.00000
Mn2 Mn 0.86669 0.88331 0.00003 1.00000
Pd1 Pd 0.38377 0.55109 0.75509 1.00000
Pd2 Pd 0.44388 0.12127 0.24503 1.00000
Pd3 Pd 0.44891 0.61623 0.25509 1.00000
Pd4 Pd 0.87873 0.55612 0.74503 1.00000
S1 S 0.05262 0.80286 0.74300 1.00000
S2 S 0.20404 0.44043 0.25686 1.00000
S3 S 0.19714 0.94738 0.24300 1.00000
S4 S 0.55957 0.79596 0.75686 1.00000
S5 S 0.22295 0.30309 0.76101 1.00000
S6 S 0.68608 0.28782 0.23926 1.00000
S7 S 0.69691 0.77705 0.26101 1.00000
S8 S 0.71218 0.31392 0.73926 1.00000
O1 O 0.93713 0.74539 0.65141 1.00000
O2 O 0.35294 0.46448 0.34850 1.00000
O3 O 0.25461 0.06287 0.15141 1.00000
O4 O 0.53552 0.64706 0.84850 1.00000
O5 O 0.23252 0.45978 0.65815 1.00000
O6 O 0.63207 0.17557 0.34211 1.00000
O7 O 0.54022 0.76748 0.15815 1.00000
O8 O 0.82443 0.36793 0.84211 1.00000
O9 O 0.23055 0.64621 0.84577 1.00000
O10 O 0.25816 0.36509 0.15420 1.00000
O11 O 0.35379 0.76945 0.34577 1.00000
O12 O 0.63491 0.74184 0.65420 1.00000
O13 O 0.12023 0.37196 0.84157 1.00000
O14 O 0.53676 0.47105 0.15868 1.00000
O15 O 0.62804 0.87977 0.34157 1.00000
O16 O 0.52895 0.46324 0.65868 1.00000
O17 O 0.99318 0.85448 0.84690 1.00000
O18 O 0.04862 0.60365 0.15283 1.00000
O19 O 0.14552 0.00682 0.34690 1.00000
O20 O 0.39635 0.95138 0.65283 1.00000
O21 O 0.06164 0.93749 0.62890 1.00000
O22 O 0.18332 0.31747 0.37093 1.00000
O23 O 0.06251 0.93836 0.12890 1.00000
O24 O 0.68253 0.81668 0.87093 1.00000
O25 O 0.39077 0.17081 0.88223 1.00000
O26 O 0.69721 0.24105 0.11805 1.00000
O27 O 0.82919 0.60923 0.38223 1.00000
O28 O 0.75895 0.30279 0.61805 1.00000
O29 O 0.12553 0.25305 0.65535 1.00000
O30 O 0.84170 0.27967 0.34488 1.00000
O31 O 0.74695 0.87447 0.15535 1.00000
O32 O 0.72033 0.15830 0.84488 1.00000
