Basic Information
Formula
MnAgO2
MP-ID
mp-997160
Elements
3
Sites
8
Density
6.1448
g/cm³
Volume
105.29
ų
Cell a
3.1222
Å
Cell b
3.1222
Å
Cell c
12.6008
Å
α Angle
82.88
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 14.20 | 6.2356 | 25.9 | (0,0,2) |
| 28.63 | 3.1178 | 100.0 | (0,0,4) |
| 33.49 | 2.6761 | 18.7 | (0,1,0) |
| 33.49 | 2.6761 | 18.7 | (1,0,1) |
| 33.49 | 2.6761 | 18.7 | (1,-1,-1) |
| 34.53 | 2.5976 | 77.2 | (0,1,2) |
| 34.53 | 2.5976 | 77.2 | (1,0,-1) |
| 34.53 | 2.5976 | 77.2 | (1,-1,1) |
| 38.46 | 2.3409 | 35.6 | (0,1,-2) |
| 38.46 | 2.3409 | 35.6 | (1,0,3) |
| 38.46 | 2.3408 | 35.6 | (1,-1,-3) |
| 41.19 | 2.1915 | 1.2 | (1,-1,3) |
| 41.19 | 2.1915 | 1.2 | (1,0,-3) |
| 41.19 | 2.1915 | 1.2 | (0,1,4) |
| 43.54 | 2.0785 | 10.1 | (0,0,6) |
| 47.86 | 1.9007 | 4.1 | (0,1,-4) |
| 47.86 | 1.9007 | 4.1 | (1,0,5) |
| 47.86 | 1.9007 | 4.1 | (1,-1,-5) |
| 51.68 | 1.7687 | 28.3 | (1,-1,5) |
| 51.68 | 1.7687 | 28.3 | (1,0,-5) |
| 51.68 | 1.7687 | 28.3 | (0,1,6) |
| 59.18 | 1.5611 | 19.0 | (1,1,1) |
| 59.18 | 1.5611 | 19.0 | (1,-2,-1) |
| 59.18 | 1.5611 | 19.0 | (2,-1,0) |
Energy Properties
Formation Energy/atom
-1.38735
eV/atom
Energy/atom
-6.86257
eV/atom
Energy above Hull
0.0441
eV/atom
Uncorrected Energy
-6.1021
eV/atom
Volume/atom
13.16
ų
c/a Ratio
4.0358
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.0019
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.076000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
7.3431
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.105%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8606
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.843
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997160
Reference Citation
The crystal structure and related material properties of MnAgO2 were obtained from the Materials Project database (MP-ID: mp-997160, 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_MnAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12223665
_cell_length_b 3.12224427
_cell_length_c 12.60082141
_cell_angle_alpha 82.88358194
_cell_angle_beta 89.99982183
_cell_angle_gamma 119.99974362
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAgO2
_chemical_formula_sum 'Mn2 Ag2 O4'
_cell_volume 105.28669786
_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 0.74999900 0.50000000 0.75000000 1.0
Mn Mn1 1 0.25000300 0.50000000 0.25000100 1.0
Ag Ag2 1 0.00000900 0.00001900 0.99997200 1.0
Ag Ag3 1 0.49999000 0.99998100 0.50002800 1.0
O O4 1 0.94350600 0.88702400 0.16945900 1.0
O O5 1 0.44349400 0.88697300 0.66953900 1.0
O O6 1 0.55649300 0.11297600 0.33054100 1.0
O O7 1 0.05650600 0.11302700 0.83046000 1.0
