MnO2
Traditional Materials TRAMP-ID: mp-796077 · Space group: P-1 (#2)
Basic Information
Formula
MnO2
MP-ID
mp-796077
Elements
2
Sites
3
Density
4.0896
g/cm³
Volume
35.30
ų
Cell a
2.9197
Å
Cell b
2.9197
Å
Cell c
5.0582
Å
α Angle
106.05
°
β Angle
90.70
°
γ Angle
119.99
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 18.56 | 4.7810 | 100.0 | (0,0,1) |
| 35.98 | 2.4961 | 10.5 | (1,-1,0) |
| 36.11 | 2.4872 | 29.3 | (0,1,-1) |
| 36.11 | 2.4872 | 2.2 | (1,0,0) |
| 37.63 | 2.3905 | 3.0 | (0,0,2) |
| 37.63 | 2.3904 | 9.7 | (0,1,0) |
| 37.63 | 2.3904 | 5.3 | (1,0,-1) |
| 37.91 | 2.3733 | 1.9 | (1,-1,1) |
| 43.49 | 2.0809 | 16.0 | (1,-1,-1) |
| 43.97 | 2.0593 | 12.7 | (0,1,-2) |
| 43.97 | 2.0593 | 6.3 | (1,0,1) |
| 47.77 | 1.9040 | 1.1 | (0,1,1) |
| 47.77 | 1.9040 | 9.7 | (1,0,-2) |
| 48.34 | 1.8828 | 2.8 | (1,-1,2) |
| 57.47 | 1.6035 | 5.2 | (1,-1,-2) |
| 58.16 | 1.5862 | 1.5 | (0,1,-3) |
| 58.16 | 1.5862 | 5.9 | (1,0,2) |
| 63.37 | 1.4677 | 1.2 | (0,1,2) |
| 63.37 | 1.4677 | 4.3 | (1,0,-3) |
| 63.76 | 1.4598 | 2.6 | (1,-2,1) |
| 63.76 | 1.4598 | 2.8 | (2,-1,0) |
| 64.12 | 1.4523 | 3.6 | (1,-1,3) |
| 66.76 | 1.4012 | 3.8 | (1,-2,0) |
| 67.02 | 1.3964 | 2.9 | (1,1,0) |
Energy Properties
Formation Energy/atom
-0.33152
eV/atom
Energy/atom
-6.68417
eV/atom
Energy above Hull
1.4910
eV/atom
Uncorrected Energy
-5.6702
eV/atom
Volume/atom
11.77
ų
c/a Ratio
1.7324
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.084990
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-796077
Reference Citation
The crystal structure and related material properties of MnO2 were obtained from the Materials Project database (MP-ID: mp-796077, 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_MnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91973300
_cell_length_b 2.91973374
_cell_length_c 5.05818359
_cell_angle_alpha 106.04978082
_cell_angle_beta 90.70055697
_cell_angle_gamma 119.99032781
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnO2
_chemical_formula_sum 'Mn1 O2'
_cell_volume 35.30017112
_cell_formula_units_Z 1
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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
O O1 1 0.53756900 0.26525200 0.20113100 1.0
O O2 1 0.46243100 0.73474800 0.79886900 1.0
