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MnO2

Traditional Materials TRA

MP-ID: mp-705430 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
MnO2
MP-ID
mp-705430
Elements
2
Sites
72
Density
4.0845
g/cm³
Volume
848.26
ų
Cell a
5.8482
Å
Cell b
5.8482
Å
Cell c
28.6384
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.51 5.0647 3.1 (1,0,-1,0)
17.78 4.9873 10.3 (1,0,-1,1)
18.58 4.7748 100.0 (1,0,-1,2)
18.59 4.7731 71.8 (0,0,0,6)
19.84 4.4740 15.7 (1,0,-1,3)
21.49 4.1347 8.6 (1,0,-1,4)
23.45 3.7941 3.0 (1,0,-1,5)
25.65 3.4736 1.8 (1,0,-1,6)
28.04 3.1826 4.2 (1,0,-1,7)
30.58 2.9233 5.2 (1,0,-1,8)
33.25 2.6944 2.3 (1,0,-1,9)
35.59 2.5225 1.6 (2,0,-2,1)
36.02 2.4937 34.3 (2,0,-2,2)
36.02 2.4934 37.7 (2,-1,-1,6)
36.03 2.4929 18.8 (1,0,-1,10)
36.72 2.4477 2.5 (2,0,-2,3)
37.68 2.3874 11.5 (2,0,-2,4)
37.69 2.3865 3.8 (0,0,0,12)
43.79 2.0674 92.7 (2,0,-2,8)
45.79 1.9815 1.0 (2,0,-2,9)
47.95 1.8974 5.3 (3,-1,-2,2)
47.95 1.8971 5.5 (2,0,-2,10)
47.96 1.8967 3.2 (1,0,-1,14)
48.50 1.8769 1.2 (3,-1,-2,3)
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Energy Properties

Formation Energy/atom
-1.71080
eV/atom
Energy/atom
-8.06345
eV/atom
Energy above Hull
0.1117
eV/atom
Uncorrected Energy
-7.0494
eV/atom
Volume/atom
11.78
ų
c/a Ratio
4.8969

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
72.1048
μB
Mag. Ordering
FiM
Mag. Sites
34
Magnetization/Volume
0.085000
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
0.628
Family
Binary Alloy
Matrix Element
O · 0.667

Related Tasks

Related computation task IDs (2)
aaabuxnv aaacxjse

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-705430
Reference Citation

The crystal structure and related material properties of MnO2 were obtained from the Materials Project database (MP-ID: mp-705430, 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

BibTeX 
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84821856
_cell_length_b   5.84821856
_cell_length_c   28.63843200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000632
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnO2
_chemical_formula_sum   'Mn24 O48'
_cell_volume   848.25617391
_cell_formula_units_Z   24
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  0.00942800  0.50471400  0.08309200  1.0
  Mn  Mn1  1  0.49528600  0.50471400  0.08309200  1.0
  Mn  Mn2  1  0.49528600  0.99057200  0.08309200  1.0
  Mn  Mn3  1  0.34094200  0.17047100  0.24931400  1.0
  Mn  Mn4  1  0.82952900  0.17047100  0.24931400  1.0
  Mn  Mn5  1  0.82952900  0.65905800  0.24931400  1.0
  Mn  Mn6  1  0.66700800  0.83350400  0.41636200  1.0
  Mn  Mn7  1  0.00000000  0.00000000  0.14205100  1.0
  Mn  Mn8  1  0.00000000  0.00000000  0.33234500  1.0
  Mn  Mn9  1  0.16649600  0.83350400  0.41636200  1.0
  Mn  Mn10  1  0.00019600  0.50009800  0.58322200  1.0
  Mn  Mn11  1  0.16649600  0.33299200  0.41636200  1.0
  Mn  Mn12  1  0.49990200  0.50009800  0.58322200  1.0
  Mn  Mn13  1  0.33333300  0.66666700  0.49972900  1.0
  Mn  Mn14  1  0.33348400  0.16674200  0.74992600  1.0
  Mn  Mn15  1  0.49990200  0.99980400  0.58322200  1.0
  Mn  Mn16  1  0.66666700  0.33333300  0.66647800  1.0
  Mn  Mn17  1  0.83325800  0.16674200  0.74992600  1.0
  Mn  Mn18  1  0.83325800  0.66651600  0.74992600  1.0
  Mn  Mn19  1  0.66618500  0.83309200  0.91670300  1.0
  Mn  Mn20  1  0.16690800  0.83309200  0.91670300  1.0
  Mn  Mn21  1  0.00000000  0.00000000  0.83323500  1.0
  Mn  Mn22  1  0.16690800  0.33381500  0.91670300  1.0
  Mn  Mn23  1  0.66666700  0.33333300  0.97790000  1.0
  O  O24  1  0.18028900  0.36057700  0.04947200  1.0
  O  O25  1  0.18028900  0.81971100  0.04947200  1.0
  O  O26  1  0.33333300  0.66666700  0.11871500  1.0
  O  O27  1  0.63942300  0.81971100  0.04947200  1.0
  O  O28  1  0.35617800  0.17808900  0.12033300  1.0
  O  O29  1  0.51029200  0.02058500  0.21632700  1.0
  O  O30  1  0.66666700  0.33333300  0.04861600  1.0
  O  O31  1  0.51029200  0.48970800  0.21632700  1.0
  O  O32  1  0.66666700  0.33333300  0.28451500  1.0
  O  O33  1  0.82191100  0.17808900  0.12033300  1.0
  O  O34  1  0.97941500  0.48970800  0.21632700  1.0
  O  O35  1  0.82191100  0.64382200  0.12033300  1.0
  O  O36  1  0.85382800  0.70765700  0.37735000  1.0
  O  O37  1  0.71012400  0.85506200  0.28832200  1.0
  O  O38  1  0.00000000  0.00000000  0.45046300  1.0
  O  O39  1  0.00000000  0.00000000  0.21257900  1.0
  O  O40  1  0.85382800  0.14617200  0.37735000  1.0
  O  O41  1  0.14493800  0.85506200  0.28832200  1.0
  O  O42  1  0.29234300  0.14617200  0.37735000  1.0
  O  O43  1  0.14493800  0.28987600  0.28832200  1.0
  O  O44  1  0.04136500  0.52068200  0.45569500  1.0
  O  O45  1  0.18712400  0.37424800  0.54424200  1.0
  O  O46  1  0.33333300  0.66666700  0.38241500  1.0
  O  O47  1  0.33333300  0.66666700  0.61729200  1.0
  O  O48  1  0.18712400  0.81287600  0.54424200  1.0
  O  O49  1  0.47931800  0.52068200  0.45569500  1.0
  O  O50  1  0.62575200  0.81287600  0.54424200  1.0
  O  O51  1  0.47931800  0.95863500  0.45569500  1.0
  O  O52  1  0.37460600  0.18730300  0.62247500  1.0
  O  O53  1  0.52046900  0.04093800  0.71093700  1.0
  O  O54  1  0.66666700  0.33333300  0.54924800  1.0
  O  O55  1  0.81269700  0.18730300  0.62247500  1.0
  O  O56  1  0.52046900  0.47953100  0.71093700  1.0
  O  O57  1  0.66666700  0.33333300  0.78399000  1.0
  O  O58  1  0.81269700  0.62539400  0.62247500  1.0
  O  O59  1  0.95906200  0.47953100  0.71093700  1.0
  O  O60  1  0.85401200  0.70802400  0.87761200  1.0
  O  O61  1  0.70791400  0.85395700  0.78917500  1.0
  O  O62  1  0.00000000  0.00000000  0.95124400  1.0
  O  O63  1  0.00000000  0.00000000  0.71594900  1.0
  O  O64  1  0.14604300  0.85395700  0.78917500  1.0
  O  O65  1  0.85401200  0.14598800  0.87761200  1.0
  O  O66  1  0.14604300  0.29208600  0.78917500  1.0
  O  O67  1  0.29197600  0.14598800  0.87761200  1.0
  O  O68  1  0.02254400  0.51127200  0.95225800  1.0
  O  O69  1  0.48872800  0.51127200  0.95225800  1.0
  O  O70  1  0.33333300  0.66666700  0.88312000  1.0
  O  O71  1  0.48872800  0.97745600  0.95225800  1.0
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