Na4MnFe3(AsO4)4
Alexandria ALEXAlex-ID: agm010991973 · Space group: Pmn2_1 (#31)
Basic Information
Formula
Na4MnFe3(AsO4)4
Alex-ID
agm010991973
Elements
5
Sites
56
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
730.08
ų
Cell a
5.2237
Å
Cell b
10.8968
Å
Cell c
12.8259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4MnFe3(AsO4)4
Na
8.00 · 14.3%
Mn
2.00 · 3.6%
Fe
6.00 · 10.7%
As
8.00 · 14.3%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0001
eV/atom
Formation energy
-1.9501
eV/atom
Corrected total energy
-384.7305
eV
Raw total energy
-342.4975
eV
Electronic Structure
Indirect band gap
1.9759
eV
Direct band gap
2.0338
eV
DOS at Fermi level
0.0000
Total magnetisation
34.1118
μB
Additional Information
Prototype ID
AB3C4D4E16_6_spg31
Decomposition
NaFeAsO4 Na4Mn3Fe(AsO4)4
Computed at
2024-07-25 04:46:40.341600
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: agm010991973).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010991973
data_agm010991973
_cell_length_a 5.22374
_cell_length_b 10.89680
_cell_length_c 12.82591
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 730.07736
_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 0.74891 0.00157 0.87451 1.00000
Na2 Na 0.74891 0.00157 0.12549 1.00000
Na3 Na 0.74865 0.99903 0.37442 1.00000
Na4 Na 0.74865 0.99903 0.62558 1.00000
Na5 Na 0.25109 0.50157 0.37451 1.00000
Na6 Na 0.25135 0.49903 0.87442 1.00000
Na7 Na 0.25135 0.49903 0.12558 1.00000
Na8 Na 0.25109 0.50157 0.62549 1.00000
Mn1 Mn 0.75627 0.71895 0.00000 1.00000
Mn2 Mn 0.24373 0.21895 0.50000 1.00000
Fe1 Fe 0.76290 0.71685 0.50000 1.00000
Fe2 Fe 0.23710 0.21685 0.00000 1.00000
Fe3 Fe 0.26625 0.78287 0.75060 1.00000
Fe4 Fe 0.26625 0.78287 0.24940 1.00000
Fe5 Fe 0.73375 0.28287 0.25060 1.00000
Fe6 Fe 0.73375 0.28287 0.74940 1.00000
As1 As 0.80742 0.60533 0.74876 1.00000
As2 As 0.80742 0.60533 0.25124 1.00000
As3 As 0.19258 0.10533 0.75124 1.00000
As4 As 0.19258 0.10533 0.24876 1.00000
As5 As 0.30317 0.89757 0.00000 1.00000
As6 As 0.30272 0.89195 0.50000 1.00000
As7 As 0.69683 0.39757 0.50000 1.00000
As8 As 0.69728 0.39195 0.00000 1.00000
O1 O 0.92215 0.45656 0.75023 1.00000
O2 O 0.92215 0.45656 0.24977 1.00000
O3 O 0.95930 0.68045 0.14890 1.00000
O4 O 0.94990 0.67721 0.35789 1.00000
O5 O 0.94990 0.67721 0.64211 1.00000
O6 O 0.95930 0.68045 0.85110 1.00000
O7 O 0.02304 0.39167 0.50000 1.00000
O8 O 0.02475 0.38754 0.00000 1.00000
O9 O 0.97525 0.88754 0.50000 1.00000
O10 O 0.97696 0.89167 0.00000 1.00000
O11 O 0.05010 0.17721 0.14211 1.00000
O12 O 0.04070 0.18045 0.35110 1.00000
O13 O 0.05010 0.17721 0.85789 1.00000
O14 O 0.04070 0.18045 0.64890 1.00000
O15 O 0.07785 0.95656 0.25023 1.00000
O16 O 0.07785 0.95656 0.74977 1.00000
O17 O 0.41664 0.04046 0.50000 1.00000
O18 O 0.42343 0.04519 0.00000 1.00000
O19 O 0.45106 0.81831 0.39569 1.00000
O20 O 0.45106 0.81831 0.60431 1.00000
O21 O 0.45006 0.82278 0.89591 1.00000
O22 O 0.45006 0.82278 0.10409 1.00000
O23 O 0.51994 0.11079 0.74914 1.00000
O24 O 0.51994 0.11079 0.25086 1.00000
O25 O 0.48006 0.61079 0.24914 1.00000
O26 O 0.48006 0.61079 0.75086 1.00000
O27 O 0.54994 0.32278 0.60409 1.00000
O28 O 0.54894 0.31831 0.89569 1.00000
O29 O 0.54894 0.31831 0.10431 1.00000
O30 O 0.54994 0.32278 0.39591 1.00000
O31 O 0.57657 0.54519 0.50000 1.00000
O32 O 0.58336 0.54046 0.00000 1.00000
