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Mn2O3

Traditional Materials TRA

MP-ID: mp-1043363 · Space group: Cmcm (#63)

Basic Information

Formula
Mn2O3
MP-ID
mp-1043363
Elements
2
Sites
20
Density
4.3822
g/cm³
Volume
239.29
ų
Cell a
5.3409
Å
Cell b
5.3409
Å
Cell c
15.1144
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
146.29
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.71 7.5572 100.0 (0,0,2)
17.35 5.1115 8.6 (1,-1,0)
18.32 4.8421 35.9 (1,-1,1)
20.98 4.2339 4.6 (1,-1,2)
23.54 3.7786 12.9 (0,0,4)
24.81 3.5881 8.8 (1,-1,3)
29.40 3.0385 10.1 (1,-1,4)
30.74 2.9089 32.2 (1,0,1)
32.44 2.7596 18.9 (1,0,2)
34.47 2.6019 61.6 (1,-1,5)
35.11 2.5557 14.5 (2,-2,0)
35.13 2.5549 10.0 (1,0,3)
35.63 2.5200 2.0 (2,-2,1)
37.14 2.4210 3.2 (2,-2,2)
38.60 2.3322 11.4 (1,0,4)
39.31 2.2920 5.9 (2,-1,0)
39.54 2.2793 3.8 (2,-2,3)
39.78 2.2661 43.0 (2,-1,1)
39.90 2.2596 14.5 (1,-1,6)
41.16 2.1934 42.2 (2,-1,2)
43.37 2.0863 35.8 (2,-1,3)
45.61 1.9890 14.8 (1,-1,7)
46.33 1.9597 8.1 (2,-1,4)
46.53 1.9517 2.5 (2,-2,5)
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Energy Properties

Formation Energy/atom
-1.78657
eV/atom
Energy/atom
-8.42016
eV/atom
Energy above Hull
0.2274
eV/atom
Uncorrected Energy
-7.3408
eV/atom
Volume/atom
11.96
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
32.0011
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.133730
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.515
Family
Binary Alloy
Matrix Element
O · 0.600

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1043363
Reference Citation

The crystal structure and related material properties of Mn2O3 were obtained from the Materials Project database (MP-ID: mp-1043363, 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_Mn2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34093379
_cell_length_b   5.34093379
_cell_length_c   15.11435900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.28867925
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2O3
_chemical_formula_sum   'Mn8 O12'
_cell_volume   239.28969098
_cell_formula_units_Z   4
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  0.63691000  0.36309000  0.04731200  1.0
  Mn  Mn1  1  0.36309000  0.63691000  0.95268800  1.0
  Mn  Mn2  1  0.63691000  0.36309000  0.45268800  1.0
  Mn  Mn3  1  0.36309000  0.63691000  0.54731200  1.0
  Mn  Mn4  1  0.09194900  0.90805100  0.63948700  1.0
  Mn  Mn5  1  0.90805100  0.09194900  0.36051300  1.0
  Mn  Mn6  1  0.90805100  0.09194900  0.13948700  1.0
  Mn  Mn7  1  0.09194900  0.90805100  0.86051300  1.0
  O  O8  1  0.00000000  0.00000000  0.50000000  1.0
  O  O9  1  0.00000000  0.00000000  0.00000000  1.0
  O  O10  1  0.47450900  0.52549100  0.85056100  1.0
  O  O11  1  0.52549100  0.47450900  0.14943900  1.0
  O  O12  1  0.52549100  0.47450900  0.35056100  1.0
  O  O13  1  0.47450900  0.52549100  0.64943900  1.0
  O  O14  1  0.72071900  0.27928100  0.92471900  1.0
  O  O15  1  0.27928100  0.72071900  0.07528100  1.0
  O  O16  1  0.27928100  0.72071900  0.42471900  1.0
  O  O17  1  0.72071900  0.27928100  0.57528100  1.0
  O  O18  1  0.16742400  0.83257600  0.75000000  1.0
  O  O19  1  0.83257600  0.16742400  0.25000000  1.0
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