MnO
传统材料 TRAMP-ID: mp-999539 · Space group: P6_3mc (#186)
Basic Information
Formula
MnO
MP-ID
mp-999539
Elements
2
Sites
4
Density
4.3499
g/cm³
Volume
54.16
ų
Cell a
3.4205
Å
Cell b
3.4196
Å
Cell c
5.3472
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 30.17 | 2.9620 | 66.2 | (1,0,-1,0) |
| 30.18 | 2.9612 | 32.9 | (0,1,-1,0) |
| 33.52 | 2.6736 | 69.2 | (0,0,0,2) |
| 34.62 | 2.5910 | 100.0 | (1,0,-1,1) |
| 34.63 | 2.5905 | 50.2 | (0,1,-1,1) |
| 45.71 | 1.9847 | 26.9 | (1,0,-1,2) |
| 45.72 | 1.9844 | 13.4 | (0,1,-1,2) |
| 53.59 | 1.7102 | 21.8 | (2,-1,-1,0) |
| 53.60 | 1.7098 | 21.8 | (1,-2,1,0) |
| 53.60 | 1.7098 | 21.8 | (1,1,-2,0) |
| 60.63 | 1.5272 | 35.7 | (1,0,-1,3) |
| 60.64 | 1.5271 | 17.9 | (0,1,-1,3) |
| 62.74 | 1.4810 | 3.1 | (2,-2,0,0) |
| 62.74 | 1.4810 | 3.1 | (2,0,-2,0) |
| 62.76 | 1.4806 | 3.2 | (0,2,-2,0) |
| 64.70 | 1.4407 | 16.7 | (2,-1,-1,2) |
| 64.72 | 1.4404 | 16.7 | (1,-2,1,2) |
| 64.72 | 1.4404 | 16.7 | (1,1,-2,2) |
| 65.39 | 1.4272 | 7.3 | (2,-2,0,1) |
| 65.39 | 1.4272 | 7.3 | (2,0,-2,1) |
| 65.41 | 1.4269 | 7.2 | (0,2,-2,1) |
| 70.44 | 1.3368 | 3.4 | (0,0,0,4) |
| 73.04 | 1.2955 | 2.8 | (2,-2,0,2) |
| 73.04 | 1.2955 | 2.8 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-1.97402
eV/atom
Energy/atom
-9.02900
eV/atom
Energy above Hull
0.0586
eV/atom
Uncorrected Energy
-7.8515
eV/atom
Volume/atom
13.54
ų
c/a Ratio
1.5633
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
10.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.184640
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.670
Family
Binary Alloy
Matrix Element
Mn · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999539
Reference Citation
The crystal structure and related material properties of MnO were obtained from the Materials Project database (MP-ID: mp-999539, 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_MnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42045999
_cell_length_b 3.41955980
_cell_length_c 5.34721416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00871828
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnO
_chemical_formula_sum 'Mn2 O2'
_cell_volume 54.15951518
_cell_formula_units_Z 2
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 0.66652242 0.33304484 0.49869790 1.0
Mn Mn1 1 0.33347758 0.66695516 0.99869790 1.0
O O2 1 0.66682187 0.33364373 0.88773210 1.0
O O3 1 0.33317813 0.66635627 0.38773210 1.0
