Na24Zr11MnO36
Alexandria ALEXAlex-ID: agm019416892 · Space group: P1 (#1)
Basic Information
Formula
Na24Zr11MnO36
Alex-ID
agm019416892
Elements
4
Sites
72
Space group
P1 (#1)
Crystal system
triclinic
Volume
921.50
ų
Cell a
5.6697
Å
Cell b
12.1414
Å
Cell c
14.9655
Å
α angle
112.29
°
β angle
100.92
°
γ angle
94.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na24Zr11MnO36
Na
24.00 · 33.3%
Zr
11.00 · 15.3%
Mn
1.00 · 1.4%
O
36.00 · 50.0%
Energy & Stability
Energy above hull
0.0051
eV/atom
Formation energy
-2.7901
eV/atom
Corrected total energy
-514.2374
eV
Raw total energy
-487.2741
eV
Electronic Structure
Indirect band gap
2.0402
eV
Direct band gap
2.1257
eV
DOS at Fermi level
0.0000
Total magnetisation
2.6329
μB
Additional Information
Prototype ID
AB11C24D36_1_spg1
Decomposition
Na2MnO3 Na2ZrO3
Computed at
2024-12-06 00:01:32
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: agm019416892).
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 agm019416892
data_agm019416892
_cell_length_a 5.66965
_cell_length_b 12.14141
_cell_length_c 14.96550
_cell_angle_alpha 112.29289
_cell_angle_beta 100.92045
_cell_angle_gamma 94.99273
_cell_volume 921.50206
_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 0.26278 0.00106 0.06198 1.00000
Na2 Na 0.41546 0.74990 0.08132 1.00000
Na3 Na 0.38952 0.00149 0.27239 1.00000
Na4 Na 0.82755 0.99576 0.16191 1.00000
Na5 Na 0.54845 0.49802 0.10475 1.00000
Na6 Na 0.24878 0.25047 0.24990 1.00000
Na7 Na 0.00177 0.50415 0.99790 1.00000
Na8 Na 0.78048 0.49921 0.56112 1.00000
Na9 Na 0.94812 0.99949 0.39286 1.00000
Na10 Na 0.91786 0.25069 0.58346 1.00000
Na11 Na 0.66302 0.49860 0.33251 1.00000
Na12 Na 0.10980 0.50001 0.22621 1.00000
Na13 Na 0.88409 0.50433 0.77637 1.00000
Na14 Na 0.32905 0.49701 0.66396 1.00000
Na15 Na 0.08276 0.75005 0.41555 1.00000
Na16 Na 0.05403 0.00006 0.60611 1.00000
Na17 Na 0.50309 0.00097 0.49989 1.00000
Na18 Na 0.21874 0.50059 0.43950 1.00000
Na19 Na 0.46555 0.49898 0.89470 1.00000
Na20 Na 0.17017 0.00360 0.83280 1.00000
Na21 Na 0.61646 0.00103 0.72833 1.00000
Na22 Na 0.58329 0.24881 0.91630 1.00000
Na23 Na 0.75249 0.75004 0.75479 1.00000
Na24 Na 0.72430 0.99568 0.94022 1.00000
Zr1 Zr 0.13661 0.25046 0.02802 1.00000
Zr2 Zr 0.80645 0.24948 0.36107 1.00000
Zr3 Zr 0.52637 0.74978 0.30337 1.00000
Zr4 Zr 0.96987 0.74987 0.19030 1.00000
Zr5 Zr 0.69110 0.24846 0.13756 1.00000
Zr6 Zr 0.36159 0.24981 0.47116 1.00000
Zr7 Zr 0.63976 0.75004 0.52908 1.00000
Zr8 Zr 0.30799 0.75003 0.86605 1.00000
Zr9 Zr 0.02940 0.25177 0.80525 1.00000
Zr10 Zr 0.47387 0.24999 0.69460 1.00000
Zr11 Zr 0.19545 0.75029 0.64035 1.00000
Mn1 Mn 0.86147 0.75001 0.97316 1.00000
O1 O 0.59684 0.84929 0.99630 1.00000
O2 O 0.58113 0.14132 0.21365 1.00000
O3 O 0.25450 0.64360 0.16988 1.00000
O4 O 0.74982 0.64856 0.04158 1.00000
O5 O 0.53413 0.35568 0.40823 1.00000
O6 O 0.07519 0.85131 0.10919 1.00000
O7 O 0.70013 0.85599 0.24062 1.00000
O8 O 0.63407 0.14412 0.42477 1.00000
O9 O 0.40833 0.35517 0.16160 1.00000
O10 O 0.09082 0.14407 0.33742 1.00000
O11 O 0.86350 0.35499 0.07437 1.00000
O12 O 0.79629 0.64347 0.25353 1.00000
O13 O 0.07719 0.35557 0.49494 1.00000
O14 O 0.41627 0.64339 0.38090 1.00000
O15 O 0.96469 0.14376 0.09103 1.00000
O16 O 0.74990 0.85645 0.45178 1.00000
O17 O 0.24215 0.85613 0.32439 1.00000
O18 O 0.09283 0.64175 0.71801 1.00000
O19 O 0.91498 0.35681 0.28505 1.00000
O20 O 0.75830 0.14507 0.67145 1.00000
O21 O 0.25070 0.14262 0.54749 1.00000
O22 O 0.02455 0.84957 0.91392 1.00000
O23 O 0.58428 0.35790 0.61907 1.00000
O24 O 0.92497 0.64481 0.50663 1.00000
O25 O 0.20389 0.35773 0.74286 1.00000
O26 O 0.11612 0.65071 0.93007 1.00000
O27 O 0.91047 0.85551 0.66360 1.00000
O28 O 0.60605 0.65050 0.84753 1.00000
O29 O 0.36752 0.85563 0.57690 1.00000
O30 O 0.30072 0.14485 0.75816 1.00000
O31 O 0.91686 0.14297 0.88047 1.00000
O32 O 0.46828 0.64481 0.59340 1.00000
O33 O 0.25150 0.35840 0.95282 1.00000
O34 O 0.74473 0.35644 0.82884 1.00000
O35 O 0.41164 0.85856 0.79034 1.00000
O36 O 0.41911 0.14250 0.00440 1.00000
