NaSm2MgMn2O9
Alexandria ALEXAlex-ID: agm011207293 · Space group: P1 (#1)
Basic Information
Formula
NaSm2MgMn2O9
Alex-ID
agm011207293
Elements
5
Sites
60
Space group
P1 (#1)
Crystal system
triclinic
Volume
683.28
ų
Cell a
5.3940
Å
Cell b
5.5078
Å
Cell c
22.9996
Å
α angle
89.78
°
β angle
89.82
°
γ angle
89.80
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaSm2MgMn2O9
Na
4.00 · 6.7%
Sm
8.00 · 13.3%
Mg
4.00 · 6.7%
Mn
8.00 · 13.3%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0905
eV/atom
Formation energy
-2.6204
eV/atom
Corrected total energy
-458.5161
eV
Raw total energy
-419.7869
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
41.2520
Total magnetisation
-13.6463
μB
Additional Information
Prototype ID
ABC2D2E9_5_spg1
Decomposition
Na2Mn3O7 Sm2MgMnO6 Na2MnO3 NaO4
Computed at
2024-07-13 10:26:43.725306
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: agm011207293).
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 agm011207293
data_agm011207293
_cell_length_a 5.39395
_cell_length_b 5.50780
_cell_length_c 22.99963
_cell_angle_alpha 89.78046
_cell_angle_beta 89.81527
_cell_angle_gamma 89.80003
_cell_volume 683.27911
_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 0.50377 0.45665 0.91652 1.00000
Na2 Na 0.00897 0.04156 0.41672 1.00000
Na3 Na 0.00461 0.03728 0.08153 1.00000
Na4 Na 0.00792 0.03833 0.75157 1.00000
Sm1 Sm 0.98569 0.94542 0.24869 1.00000
Sm2 Sm 0.98666 0.94849 0.58647 1.00000
Sm3 Sm 0.99029 0.94179 0.91637 1.00000
Sm4 Sm 0.48408 0.55225 0.08066 1.00000
Sm5 Sm 0.48333 0.55691 0.41631 1.00000
Sm6 Sm 0.48552 0.55213 0.75219 1.00000
Sm7 Sm 0.51288 0.45298 0.58534 1.00000
Sm8 Sm 0.51244 0.44846 0.24803 1.00000
Mg1 Mg 0.50113 0.00371 0.16301 1.00000
Mg2 Mg 0.50503 0.00790 0.49936 1.00000
Mg3 Mg 0.99735 0.49017 0.33483 1.00000
Mg4 Mg 0.99938 0.49098 0.67117 1.00000
Mn1 Mn 0.50281 0.00423 0.99813 1.00000
Mn2 Mn 0.49932 0.00615 0.33304 1.00000
Mn3 Mn 0.49955 0.00661 0.66924 1.00000
Mn4 Mn 0.49751 0.00477 0.83373 1.00000
Mn5 Mn 0.00136 0.49343 0.16338 1.00000
Mn6 Mn 0.99859 0.49803 0.49992 1.00000
Mn7 Mn 0.99137 0.48744 0.83530 1.00000
Mn8 Mn 0.99832 0.48912 0.99881 1.00000
O1 O 0.56999 0.97712 0.07653 1.00000
O2 O 0.57674 0.98048 0.41248 1.00000
O3 O 0.57917 0.97829 0.75276 1.00000
O4 O 0.22150 0.79523 0.34491 1.00000
O5 O 0.20826 0.78133 0.01199 1.00000
O6 O 0.20642 0.77245 0.15073 1.00000
O7 O 0.20928 0.77687 0.48738 1.00000
O8 O 0.22514 0.79332 0.68146 1.00000
O9 O 0.21374 0.78434 0.82116 1.00000
O10 O 0.72100 0.70777 0.51714 1.00000
O11 O 0.71773 0.70060 0.17822 1.00000
O12 O 0.69922 0.71824 0.31601 1.00000
O13 O 0.69935 0.72042 0.65452 1.00000
O14 O 0.71390 0.71397 0.84996 1.00000
O15 O 0.71210 0.71107 0.98399 1.00000
O16 O 0.08480 0.52518 0.58245 1.00000
O17 O 0.08121 0.52109 0.24509 1.00000
O18 O 0.07818 0.51601 0.91733 1.00000
O19 O 0.90885 0.47346 0.08067 1.00000
O20 O 0.91009 0.48138 0.42092 1.00000
O21 O 0.91456 0.48445 0.75682 1.00000
O22 O 0.29159 0.28892 0.01361 1.00000
O23 O 0.29763 0.31247 0.15276 1.00000
O24 O 0.29840 0.31587 0.48887 1.00000
O25 O 0.31965 0.30193 0.34467 1.00000
O26 O 0.31625 0.29660 0.68141 1.00000
O27 O 0.29308 0.28989 0.82020 1.00000
O28 O 0.77878 0.20378 0.31293 1.00000
O29 O 0.80016 0.22098 0.18310 1.00000
O30 O 0.77788 0.20673 0.65092 1.00000
O31 O 0.79129 0.20523 0.85009 1.00000
O32 O 0.79129 0.20568 0.98254 1.00000
O33 O 0.80118 0.22600 0.52128 1.00000
O34 O 0.40801 0.02176 0.25082 1.00000
O35 O 0.41184 0.02327 0.58827 1.00000
O36 O 0.41387 0.01303 0.91571 1.00000
