Na4CaMnNb2Si4(O8F)2
Alexandria ALEXAlex-ID: agm010301928 · Space group: P2/c (#13)
Basic Information
Formula
Na4CaMnNb2Si4(O8F)2
Alex-ID
agm010301928
Elements
7
Sites
60
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
750.51
ų
Cell a
5.5761
Å
Cell b
7.1809
Å
Cell c
19.2568
Å
α angle
90.00
°
β angle
103.26
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4CaMnNb2Si4(O8F)2
Na
8.00 · 13.3%
Ca
2.00 · 3.3%
Mn
2.00 · 3.3%
Nb
4.00 · 6.7%
Si
8.00 · 13.3%
O
32.00 · 53.3%
F
4.00 · 6.7%
Energy & Stability
Energy above hull
0.0134
eV/atom
Formation energy
-3.0324
eV/atom
Corrected total energy
-462.8486
eV
Raw total energy
-437.0136
eV
Electronic Structure
Indirect band gap
1.7497
eV
Direct band gap
1.7819
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB
Additional Information
Prototype ID
ABC2D2E4F4G16_0_spg13
Decomposition
Na2Mn(Si2O5)2 NaNbO3 CaF2
Computed at
2025-03-01 05:52:50
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: agm010301928).
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 agm010301928
data_agm010301928
_cell_length_a 5.57615
_cell_length_b 7.18089
_cell_length_c 19.25675
_cell_angle_alpha 90.00000
_cell_angle_beta 103.26154
_cell_angle_gamma 90.00000
_cell_volume 750.51046
_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 0.00000 0.34156 0.75000 1.00000
Na2 Na 0.00000 0.65844 0.25000 1.00000
Na3 Na 0.70644 0.11071 0.56618 1.00000
Na4 Na 0.29356 0.88929 0.43382 1.00000
Na5 Na 0.29356 0.11071 0.93382 1.00000
Na6 Na 0.70644 0.88929 0.06618 1.00000
Na7 Na 0.50000 0.11673 0.75000 1.00000
Na8 Na 0.50000 0.88327 0.25000 1.00000
Ca1 Ca 0.00000 0.86119 0.75000 1.00000
Ca2 Ca 0.00000 0.13881 0.25000 1.00000
Mn1 Mn 0.50000 0.59775 0.75000 1.00000
Mn2 Mn 0.50000 0.40225 0.25000 1.00000
Nb1 Nb 0.70577 0.60842 0.57694 1.00000
Nb2 Nb 0.29423 0.39158 0.42306 1.00000
Nb3 Nb 0.29423 0.60842 0.92306 1.00000
Nb4 Nb 0.70577 0.39158 0.07694 1.00000
Si1 Si 0.76965 0.12054 0.39661 1.00000
Si2 Si 0.23035 0.87946 0.60339 1.00000
Si3 Si 0.23035 0.12054 0.10339 1.00000
Si4 Si 0.76965 0.87946 0.89661 1.00000
Si5 Si 0.77887 0.33286 0.89797 1.00000
Si6 Si 0.22113 0.66714 0.10203 1.00000
Si7 Si 0.22113 0.33286 0.60203 1.00000
Si8 Si 0.77887 0.66714 0.39797 1.00000
O1 O 0.56525 0.19128 0.44069 1.00000
O2 O 0.43475 0.80872 0.55931 1.00000
O3 O 0.43475 0.19128 0.05931 1.00000
O4 O 0.56525 0.80872 0.94069 1.00000
O5 O 0.75959 0.60997 0.67391 1.00000
O6 O 0.24041 0.39003 0.32609 1.00000
O7 O 0.24041 0.60997 0.82609 1.00000
O8 O 0.75959 0.39003 0.17391 1.00000
O9 O 0.78891 0.10544 0.91075 1.00000
O10 O 0.21109 0.89456 0.08925 1.00000
O11 O 0.21109 0.10544 0.58925 1.00000
O12 O 0.78891 0.89456 0.41075 1.00000
O13 O 0.93589 0.40500 0.56879 1.00000
O14 O 0.06411 0.59500 0.43121 1.00000
O15 O 0.06411 0.40500 0.93121 1.00000
O16 O 0.93589 0.59500 0.06879 1.00000
O17 O 0.94893 0.79987 0.56713 1.00000
O18 O 0.05107 0.20013 0.43287 1.00000
O19 O 0.05107 0.79987 0.93287 1.00000
O20 O 0.94893 0.20013 0.06713 1.00000
O21 O 0.69449 0.38256 0.81497 1.00000
O22 O 0.30551 0.61744 0.18503 1.00000
O23 O 0.30551 0.38256 0.68503 1.00000
O24 O 0.69449 0.61744 0.31497 1.00000
O25 O 0.58812 0.41129 0.94718 1.00000
O26 O 0.41188 0.58871 0.05282 1.00000
O27 O 0.41188 0.41129 0.55282 1.00000
O28 O 0.58812 0.58871 0.44718 1.00000
O29 O 0.69960 0.17031 0.31288 1.00000
O30 O 0.30040 0.82969 0.68712 1.00000
O31 O 0.30040 0.17031 0.18712 1.00000
O32 O 0.69960 0.82969 0.81288 1.00000
F1 F 0.79705 0.09219 0.68551 1.00000
F2 F 0.20295 0.90781 0.31449 1.00000
F3 F 0.20295 0.09219 0.81449 1.00000
F4 F 0.79705 0.90781 0.18551 1.00000
