Na2Sr6Mn7Si16NiO48
Alexandria ALEXAlex-ID: agm010286472 · Space group: C2 (#5)
Basic Information
Formula
Na2Sr6Mn7Si16NiO48
Alex-ID
agm010286472
Elements
6
Sites
80
Space group
C2 (#5)
Crystal system
monoclinic
Volume
976.79
ų
Cell a
13.7767
Å
Cell b
13.7767
Å
Cell c
5.3461
Å
α angle
78.91
°
β angle
78.91
°
γ angle
86.41
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr6Mn7Si16NiO48
Na
2.00 · 2.5%
Sr
6.00 · 7.5%
Mn
7.00 · 8.8%
Si
16.00 · 20.0%
Ni
1.00 · 1.3%
O
48.00 · 60.0%
Energy & Stability
Energy above hull
0.0368
eV/atom
Formation energy
-2.9786
eV/atom
Corrected total energy
-645.7955
eV
Raw total energy
-598.1556
eV
Electronic Structure
Indirect band gap
0.0090
eV
Direct band gap
0.0111
eV
DOS at Fermi level
11.5418
Total magnetisation
6.8338
μB
Additional Information
Prototype ID
AB2C6D7E16F48_0_spg5
Decomposition
Mn7SiO12 Na2Mn(Si2O5)2 SrMnSi3O8 SrSiO3 Mn2SiO4 MnSiNiO4
Computed at
2024-07-31 13:49:32.230092
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: agm010286472).
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 agm010286472
data_agm010286472
_cell_length_a 13.77665
_cell_length_b 13.77665
_cell_length_c 5.34612
_cell_angle_alpha 78.91066
_cell_angle_beta 78.91066
_cell_angle_gamma 86.41235
_cell_volume 976.79176
_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
Na1 Na 0.14269 0.85731 0.00000 1.00000
Na2 Na 0.85363 0.14637 0.50000 1.00000
Sr1 Sr 0.65609 0.34391 0.00000 1.00000
Sr2 Sr 0.65455 0.84731 0.99104 1.00000
Sr3 Sr 0.15269 0.34545 0.00896 1.00000
Sr4 Sr 0.34369 0.15018 0.50561 1.00000
Sr5 Sr 0.84982 0.65631 0.49439 1.00000
Sr6 Sr 0.34474 0.65526 0.50000 1.00000
Mn1 Mn 0.95093 0.04907 0.00000 1.00000
Mn2 Mn 0.95135 0.54967 0.99810 1.00000
Mn3 Mn 0.45033 0.04865 0.00190 1.00000
Mn4 Mn 0.45063 0.54937 0.00000 1.00000
Mn5 Mn 0.55125 0.44875 0.50000 1.00000
Mn6 Mn 0.04680 0.45308 0.50396 1.00000
Mn7 Mn 0.54692 0.95320 0.49604 1.00000
Si1 Si 0.69210 0.09540 0.02508 1.00000
Si2 Si 0.90460 0.30790 0.97492 1.00000
Si3 Si 0.18148 0.09680 0.04427 1.00000
Si4 Si 0.68678 0.59681 0.02994 1.00000
Si5 Si 0.40319 0.31322 0.97006 1.00000
Si6 Si 0.90320 0.81852 0.95573 1.00000
Si7 Si 0.18696 0.59962 0.03289 1.00000
Si8 Si 0.60178 0.18395 0.52619 1.00000
Si9 Si 0.40038 0.81304 0.96711 1.00000
Si10 Si 0.81605 0.39822 0.47381 1.00000
Si11 Si 0.09174 0.18685 0.54955 1.00000
Si12 Si 0.59680 0.68786 0.53059 1.00000
Si13 Si 0.31214 0.40320 0.46941 1.00000
Si14 Si 0.81315 0.90826 0.45045 1.00000
Si15 Si 0.09882 0.68981 0.52509 1.00000
Si16 Si 0.31019 0.90118 0.47491 1.00000
Ni1 Ni 0.05900 0.94100 0.50000 1.00000
O1 O 0.83614 0.31755 0.74225 1.00000
O2 O 0.80308 0.05474 0.94196 1.00000
O3 O 0.60366 0.01399 0.11000 1.00000
O4 O 0.33577 0.32053 0.73390 1.00000
O5 O 0.83700 0.82591 0.71575 1.00000
O6 O 0.98601 0.39634 0.89000 1.00000
O7 O 0.29429 0.06078 0.96341 1.00000
O8 O 0.79831 0.55884 0.94720 1.00000
O9 O 0.94526 0.19692 0.05804 1.00000
O10 O 0.09183 0.02031 0.11472 1.00000
O11 O 0.59986 0.51648 0.10509 1.00000
O12 O 0.68245 0.16386 0.25775 1.00000
O13 O 0.33509 0.81676 0.73244 1.00000
O14 O 0.48352 0.40014 0.89491 1.00000
O15 O 0.97969 0.90817 0.88528 1.00000
O16 O 0.29806 0.55725 0.95059 1.00000
O17 O 0.82300 0.33408 0.23467 1.00000
O18 O 0.56055 0.29592 0.45166 1.00000
O19 O 0.44116 0.20169 0.05280 1.00000
O20 O 0.93922 0.70571 0.03659 1.00000
O21 O 0.10106 0.51613 0.11879 1.00000
O22 O 0.67947 0.66423 0.26610 1.00000
O23 O 0.17409 0.16300 0.28425 1.00000
O24 O 0.51856 0.09882 0.59924 1.00000
O25 O 0.48387 0.89894 0.88121 1.00000
O26 O 0.31880 0.33544 0.23473 1.00000
O27 O 0.81738 0.83790 0.22199 1.00000
O28 O 0.90118 0.48144 0.40076 1.00000
O29 O 0.05571 0.29902 0.45831 1.00000
O30 O 0.55943 0.80009 0.44556 1.00000
O31 O 0.44275 0.70194 0.04941 1.00000
O32 O 0.18324 0.66491 0.26756 1.00000
O33 O 0.70408 0.43945 0.54834 1.00000
O34 O 0.01210 0.09793 0.63925 1.00000
O35 O 0.51582 0.60113 0.60998 1.00000
O36 O 0.66592 0.17700 0.76533 1.00000
O37 O 0.32197 0.83575 0.23497 1.00000
O38 O 0.39887 0.48418 0.39002 1.00000
O39 O 0.90207 0.98790 0.36075 1.00000
O40 O 0.05872 0.80081 0.44610 1.00000
O41 O 0.19991 0.44057 0.55444 1.00000
O42 O 0.70098 0.94429 0.54169 1.00000
O43 O 0.01774 0.60252 0.59734 1.00000
O44 O 0.16210 0.18262 0.77801 1.00000
O45 O 0.66456 0.68120 0.76527 1.00000
O46 O 0.39748 0.98226 0.40266 1.00000
O47 O 0.19919 0.94128 0.55390 1.00000
O48 O 0.16425 0.67803 0.76503 1.00000
