Sr9Ca3Mn5Nb7O36
Alexandria ALEXAlex-ID: agm010658299 · Space group: P1 (#1)
Basic Information
Formula
Sr9Ca3Mn5Nb7O36
Alex-ID
agm010658299
Elements
5
Sites
60
Space group
P1 (#1)
Crystal system
triclinic
Volume
781.96
ų
Cell a
5.6702
Å
Cell b
8.0785
Å
Cell c
17.0724
Å
α angle
89.77
°
β angle
90.76
°
γ angle
89.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr9Ca3Mn5Nb7O36
Sr
9.00 · 15.0%
Ca
3.00 · 5.0%
Mn
5.00 · 8.3%
Nb
7.00 · 11.7%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0601
eV/atom
Formation energy
-3.0121
eV/atom
Corrected total energy
-496.7668
eV
Raw total energy
-463.0801
eV
Electronic Structure
Indirect band gap
0.4837
eV
Direct band gap
0.7531
eV
DOS at Fermi level
-0.0378
Total magnetisation
4.0025
μB
Additional Information
Prototype ID
A3B5C7D9E36_0_spg25
Decomposition
Sr2MnNbO6 Sr3CaNb2O9 Ca4Nb2O9 Sr2Nb2O7 MnO
Computed at
2025-02-18 16:25:58.634056
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: agm010658299).
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 agm010658299
data_agm010658299
_cell_length_a 5.67024
_cell_length_b 8.07849
_cell_length_c 17.07239
_cell_angle_alpha 89.77237
_cell_angle_beta 90.76446
_cell_angle_gamma 89.95434
_cell_volume 781.95837
_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 0.00191 0.26166 0.99968 1.00000
Sr2 Sr 0.49693 0.73875 0.17189 1.00000
Sr3 Sr 0.50847 0.25683 0.16949 1.00000
Sr4 Sr 0.00563 0.73575 0.33396 1.00000
Sr5 Sr 0.50613 0.24788 0.50244 1.00000
Sr6 Sr 0.49038 0.75627 0.83082 1.00000
Sr7 Sr 0.99411 0.75055 0.65915 1.00000
Sr8 Sr 0.49698 0.25646 0.82372 1.00000
Sr9 Sr 0.00586 0.74555 0.00007 1.00000
Ca1 Ca 0.98515 0.25861 0.33757 1.00000
Ca2 Ca 0.49190 0.75422 0.50698 1.00000
Ca3 Ca 0.98978 0.26837 0.64968 1.00000
Mn1 Mn 0.00330 0.49940 0.16776 1.00000
Mn2 Mn 0.50433 0.00072 0.33675 1.00000
Mn3 Mn 0.49534 0.00088 0.66281 1.00000
Mn4 Mn 0.99786 0.50328 0.49867 1.00000
Mn5 Mn 0.99484 0.49955 0.83072 1.00000
Nb1 Nb 0.50148 0.00337 0.00041 1.00000
Nb2 Nb 0.50382 0.50340 0.00145 1.00000
Nb3 Nb 0.99774 0.00429 0.17390 1.00000
Nb4 Nb 0.49866 0.49665 0.33473 1.00000
Nb5 Nb 0.00861 0.99765 0.49807 1.00000
Nb6 Nb 0.49068 0.49974 0.66516 1.00000
Nb7 Nb 0.99669 0.00179 0.82427 1.00000
O1 O 0.22496 0.50126 0.07711 1.00000
O2 O 0.46450 0.75159 0.99401 1.00000
O3 O 0.72618 0.52378 0.09651 1.00000
O4 O 0.70172 0.99671 0.22643 1.00000
O5 O 0.79059 0.97528 0.06603 1.00000
O6 O 0.03421 0.75570 0.17629 1.00000
O7 O 0.97488 0.24762 0.15257 1.00000
O8 O 0.18764 0.04458 0.26581 1.00000
O9 O 0.29289 0.99958 0.09508 1.00000
O10 O 0.21674 0.47375 0.39846 1.00000
O11 O 0.28640 0.47226 0.23972 1.00000
O12 O 0.47178 0.74064 0.32390 1.00000
O13 O 0.57474 0.25853 0.34496 1.00000
O14 O 0.72117 0.54484 0.43052 1.00000
O15 O 0.79369 0.49676 0.25959 1.00000
O16 O 0.71918 0.97146 0.57047 1.00000
O17 O 0.82971 0.97657 0.40255 1.00000
O18 O 0.06331 0.74933 0.50762 1.00000
O19 O 0.95981 0.24709 0.49610 1.00000
O20 O 0.21123 0.03695 0.60213 1.00000
O21 O 0.31182 0.00117 0.44370 1.00000
O22 O 0.19831 0.46538 0.72711 1.00000
O23 O 0.26836 0.47110 0.56761 1.00000
O24 O 0.55926 0.24723 0.66654 1.00000
O25 O 0.44616 0.74850 0.65762 1.00000
O26 O 0.67784 0.52693 0.76088 1.00000
O27 O 0.76924 0.51209 0.59537 1.00000
O28 O 0.76870 0.96682 0.73891 1.00000
O29 O 0.70114 0.99153 0.90505 1.00000
O30 O 0.03698 0.76128 0.84540 1.00000
O31 O 0.94716 0.23781 0.83435 1.00000
O32 O 0.27914 0.01186 0.76143 1.00000
O33 O 0.21667 0.02731 0.92949 1.00000
O34 O 0.29524 0.46691 0.91177 1.00000
O35 O 0.53217 0.24841 0.01248 1.00000
O36 O 0.77988 0.50978 0.93628 1.00000
