Sr10U5Mn4IrO30
Alexandria ALEXAlex-ID: agm011076409 · Space group: P-1 (#2)
Basic Information
Formula
Sr10U5Mn4IrO30
Alex-ID
agm011076409
Elements
5
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
729.75
ų
Cell a
5.8976
Å
Cell b
5.9310
Å
Cell c
24.2560
Å
α angle
82.85
°
β angle
83.13
°
γ angle
60.32
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr10U5Mn4IrO30
Sr
10.00 · 20.0%
U
5.00 · 10.0%
Mn
4.00 · 8.0%
Ir
1.00 · 2.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0526
eV/atom
Formation energy
-3.2084
eV/atom
Corrected total energy
-428.0418
eV
Raw total energy
-400.2497
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.5357
Total magnetisation
21.0999
μB
Additional Information
Prototype ID
AB4C5D10E30_4_spg2
Decomposition
Sr3UO6 Sr3U2Mn3O12 Sr2UO5 Mn3O4 Ir
Computed at
2025-02-11 14:09:05
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: agm011076409).
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 agm011076409
data_agm011076409
_cell_length_a 5.89759
_cell_length_b 5.93102
_cell_length_c 24.25597
_cell_angle_alpha 82.85411
_cell_angle_beta 83.12718
_cell_angle_gamma 60.32118
_cell_volume 729.75263
_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
Sr1 Sr 0.53906 0.56583 0.35179 1.00000
Sr2 Sr 0.93480 0.96863 0.15049 1.00000
Sr3 Sr 0.33467 0.36757 0.95012 1.00000
Sr4 Sr 0.73212 0.76794 0.74861 1.00000
Sr5 Sr 0.14005 0.15778 0.55224 1.00000
Sr6 Sr 0.26788 0.23206 0.25139 1.00000
Sr7 Sr 0.66533 0.63243 0.04988 1.00000
Sr8 Sr 0.06520 0.03137 0.84951 1.00000
Sr9 Sr 0.46094 0.43417 0.64821 1.00000
Sr10 Sr 0.85995 0.84222 0.44776 1.00000
U1 U 0.60027 0.59973 0.20138 1.00000
U2 U 0.00000 0.00000 0.00000 1.00000
U3 U 0.39973 0.40027 0.79862 1.00000
U4 U 0.80204 0.79818 0.59680 1.00000
U5 U 0.19796 0.20182 0.40320 1.00000
Mn1 Mn 0.90192 0.89818 0.30099 1.00000
Mn2 Mn 0.29970 0.30011 0.10079 1.00000
Mn3 Mn 0.70030 0.69989 0.89921 1.00000
Mn4 Mn 0.09808 0.10182 0.69901 1.00000
Ir1 Ir 0.50000 0.50000 0.50000 1.00000
O1 O 0.71370 0.22510 0.24065 1.00000
O2 O 0.11346 0.62634 0.03902 1.00000
O3 O 0.51393 0.02579 0.83728 1.00000
O4 O 0.91334 0.42991 0.63759 1.00000
O5 O 0.31709 0.82270 0.44508 1.00000
O6 O 0.83895 0.64707 0.25075 1.00000
O7 O 0.23771 0.04965 0.04893 1.00000
O8 O 0.63997 0.45041 0.84662 1.00000
O9 O 0.03555 0.86087 0.64430 1.00000
O10 O 0.43257 0.27216 0.45272 1.00000
O11 O 0.08666 0.57009 0.36241 1.00000
O12 O 0.48607 0.97421 0.16272 1.00000
O13 O 0.88654 0.37366 0.96098 1.00000
O14 O 0.28630 0.77490 0.75935 1.00000
O15 O 0.68291 0.17730 0.55492 1.00000
O16 O 0.96445 0.13913 0.35570 1.00000
O17 O 0.36003 0.54959 0.15338 1.00000
O18 O 0.76229 0.95035 0.95107 1.00000
O19 O 0.16105 0.35293 0.74925 1.00000
O20 O 0.56743 0.72784 0.54728 1.00000
O21 O 0.91081 0.42262 0.14140 1.00000
O22 O 0.31250 0.82189 0.94021 1.00000
O23 O 0.70925 0.22206 0.73819 1.00000
O24 O 0.13284 0.61232 0.53910 1.00000
O25 O 0.51797 0.01893 0.34541 1.00000
O26 O 0.86716 0.38768 0.46090 1.00000
O27 O 0.29075 0.77794 0.26181 1.00000
O28 O 0.68750 0.17811 0.05979 1.00000
O29 O 0.08919 0.57738 0.85860 1.00000
O30 O 0.48203 0.98107 0.65459 1.00000
