Basic Information
Formula
NaMn2O4
MP-ID
mp-1003736
Elements
3
Sites
56
Density
4.1102
g/cm³
Volume
636.26
ų
Cell a
10.3771
Å
Cell b
10.3771
Å
Cell c
5.9086
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/n
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.06 | 7.3377 | 76.4 | (1,1,0) |
| 17.09 | 5.1885 | 85.7 | (2,0,0) |
| 22.81 | 3.8987 | 1.8 | (2,0,1) |
| 24.26 | 3.6689 | 1.5 | (2,2,0) |
| 24.39 | 3.6496 | 3.0 | (2,1,1) |
| 27.17 | 3.2815 | 84.9 | (3,1,0) |
| 29.93 | 2.9851 | 3.7 | (3,0,1) |
| 31.18 | 2.8688 | 6.6 | (3,1,1) |
| 31.49 | 2.8414 | 5.5 | (1,0,2) |
| 34.57 | 2.5943 | 50.9 | (4,0,0) |
| 34.67 | 2.5875 | 1.5 | (3,2,1) |
| 36.04 | 2.4922 | 100.0 | (2,1,2) |
| 36.74 | 2.4459 | 31.0 | (3,3,0) |
| 37.88 | 2.3754 | 4.1 | (4,0,1) |
| 38.81 | 2.3204 | 2.7 | (4,2,0) |
| 38.89 | 2.3155 | 3.8 | (4,1,1) |
| 40.14 | 2.2465 | 29.5 | (3,0,2) |
| 43.92 | 2.0615 | 7.2 | (3,2,2) |
| 44.52 | 2.0351 | 16.4 | (5,1,0) |
| 47.46 | 1.9159 | 67.5 | (4,1,2) |
| 52.94 | 1.7295 | 31.9 | (6,0,0) |
| 53.99 | 1.6983 | 21.7 | (5,0,2) |
| 54.32 | 1.6887 | 1.0 | (3,1,3) |
| 56.05 | 1.6408 | 3.4 | (6,2,0) |
Energy Properties
Formation Energy/atom
-1.86811
eV/atom
Energy/atom
-7.50490
eV/atom
Energy above Hull
0.1101
eV/atom
Uncorrected Energy
-6.6358
eV/atom
Volume/atom
11.36
ų
c/a Ratio
0.5694
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
56.0076
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.088030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.462
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1003736
Reference Citation
The crystal structure and related material properties of NaMn2O4 were obtained from the Materials Project database (MP-ID: mp-1003736, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_NaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37708300
_cell_length_b 10.37708300
_cell_length_c 5.90861900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn2O4
_chemical_formula_sum 'Na8 Mn16 O32'
_cell_volume 636.26285149
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.47276700 0.86974300 0.36881600 1.0
Na Na1 1 0.63025700 0.97276700 0.86881600 1.0
Na Na2 1 0.97276700 0.36974300 0.13118400 1.0
Na Na3 1 0.13025700 0.47276700 0.63118400 1.0
Na Na4 1 0.52723300 0.13025700 0.36881600 1.0
Na Na5 1 0.36974300 0.02723300 0.86881600 1.0
Na Na6 1 0.86974300 0.52723300 0.63118400 1.0
Na Na7 1 0.02723300 0.63025700 0.13118400 1.0
Mn Mn8 1 0.65060200 0.66347900 0.37318600 1.0
Mn Mn9 1 0.64544400 0.66739600 0.87628400 1.0
Mn Mn10 1 0.16739600 0.85455600 0.37628400 1.0
Mn Mn11 1 0.16347900 0.84939800 0.87318600 1.0
Mn Mn12 1 0.83652100 0.15060200 0.87318600 1.0
Mn Mn13 1 0.83260400 0.14544400 0.37628400 1.0
Mn Mn14 1 0.35455600 0.33260400 0.87628400 1.0
Mn Mn15 1 0.34939800 0.33652100 0.37318600 1.0
Mn Mn16 1 0.14544400 0.16739600 0.62371600 1.0
Mn Mn17 1 0.15060200 0.16347900 0.12681400 1.0
Mn Mn18 1 0.66347900 0.34939800 0.62681400 1.0
Mn Mn19 1 0.66739600 0.35455600 0.12371600 1.0
Mn Mn20 1 0.33652100 0.65060200 0.62681400 1.0
Mn Mn21 1 0.33260400 0.64544400 0.12371600 1.0
Mn Mn22 1 0.85455600 0.83260400 0.62371600 1.0
Mn Mn23 1 0.84939800 0.83652100 0.12681400 1.0
O O24 1 0.34070400 0.45589000 0.62729200 1.0
O O25 1 0.33300300 0.45445400 0.12268000 1.0
O O26 1 0.95445400 0.16699700 0.62268000 1.0
O O27 1 0.95589000 0.15929600 0.12729200 1.0
O O28 1 0.04554600 0.83300300 0.62268000 1.0
O O29 1 0.04411000 0.84070400 0.12729200 1.0
O O30 1 0.65929600 0.54411000 0.62729200 1.0
O O31 1 0.66699700 0.54554600 0.12268000 1.0
O O32 1 0.84070400 0.95589000 0.87270800 1.0
O O33 1 0.83300300 0.95445400 0.37732000 1.0
O O34 1 0.45445400 0.66699700 0.87732000 1.0
O O35 1 0.45589000 0.65929600 0.37270800 1.0
O O36 1 0.54411000 0.34070400 0.37270800 1.0
O O37 1 0.54554600 0.33300300 0.87732000 1.0
O O38 1 0.16699700 0.04554600 0.37732000 1.0
O O39 1 0.15929600 0.04411000 0.87270800 1.0
O O40 1 0.14968200 0.29855200 0.37433400 1.0
O O41 1 0.15171900 0.29587900 0.87697000 1.0
O O42 1 0.79855200 0.35031800 0.87433400 1.0
O O43 1 0.79587900 0.34828100 0.37697000 1.0
O O44 1 0.84828100 0.70412100 0.87697000 1.0
O O45 1 0.85031800 0.70144800 0.37433400 1.0
O O46 1 0.20412100 0.65171900 0.37697000 1.0
O O47 1 0.20144800 0.64968200 0.87433400 1.0
O O48 1 0.65171900 0.79587900 0.62303000 1.0
O O49 1 0.64968200 0.79855200 0.12566600 1.0
O O50 1 0.29855200 0.85031800 0.62566600 1.0
O O51 1 0.29587900 0.84828100 0.12303000 1.0
O O52 1 0.34828100 0.20412100 0.62303000 1.0
O O53 1 0.35031800 0.20144800 0.12566600 1.0
O O54 1 0.70144800 0.14968200 0.62566600 1.0
O O55 1 0.70412100 0.15171900 0.12303000 1.0
