Basic Information
Formula
MnAgO2
MP-ID
mp-997162
Elements
3
Sites
8
Density
6.1204
g/cm³
Volume
105.71
ų
Cell a
3.1281
Å
Cell b
3.1281
Å
Cell c
12.4741
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 14.20 | 6.2371 | 12.9 | (0,0,0,2) |
| 28.62 | 3.1185 | 49.4 | (0,0,0,4) |
| 33.86 | 2.6473 | 100.0 | (1,0,-1,1) |
| 36.15 | 2.4848 | 71.8 | (1,0,-1,2) |
| 39.71 | 2.2698 | 24.8 | (1,0,-1,3) |
| 43.53 | 2.0790 | 5.0 | (0,0,0,6) |
| 49.68 | 1.8352 | 32.6 | (1,0,-1,5) |
| 55.73 | 1.6493 | 28.3 | (1,0,-1,6) |
| 59.06 | 1.5641 | 9.5 | (1,1,-2,0) |
| 59.06 | 1.5640 | 18.9 | (2,-1,-1,0) |
| 59.26 | 1.5593 | 5.6 | (0,0,0,8) |
| 61.08 | 1.5171 | 1.7 | (2,-1,-1,2) |
| 62.37 | 1.4888 | 14.4 | (1,0,-1,7) |
| 66.93 | 1.3981 | 8.1 | (1,1,-2,4) |
| 66.93 | 1.3981 | 16.2 | (2,-1,-1,4) |
| 69.85 | 1.3466 | 6.9 | (2,0,-2,1) |
| 69.85 | 1.3466 | 3.5 | (2,-2,0,1) |
| 71.24 | 1.3237 | 6.0 | (2,0,-2,2) |
| 71.24 | 1.3237 | 3.0 | (2,-2,0,2) |
| 73.54 | 1.2879 | 2.9 | (2,0,-2,3) |
| 73.54 | 1.2879 | 1.5 | (2,-2,0,3) |
| 76.17 | 1.2499 | 4.9 | (2,-1,-1,6) |
| 77.33 | 1.2339 | 3.9 | (1,0,-1,9) |
| 80.73 | 1.1904 | 4.7 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
-1.38725
eV/atom
Energy/atom
-6.86247
eV/atom
Energy above Hull
0.0442
eV/atom
Uncorrected Energy
-6.1020
eV/atom
Volume/atom
13.21
ų
c/a Ratio
3.9878
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.0034
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.075710
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-997162
Reference Citation
The crystal structure and related material properties of MnAgO2 were obtained from the Materials Project database (MP-ID: mp-997162, 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 3.12808965
_cell_length_b 3.12808965
_cell_length_c 12.47410300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999258
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAgO2
_chemical_formula_sum 'Mn2 Ag2 O4'
_cell_volume 105.70569166
_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 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag2 1 0.33333300 0.66666700 0.25000000 1.0
Ag Ag3 1 0.66666700 0.33333300 0.75000000 1.0
O O4 1 0.33333300 0.66666700 0.08074800 1.0
O O5 1 0.66666700 0.33333300 0.91925200 1.0
O O6 1 0.66666700 0.33333300 0.58074800 1.0
O O7 1 0.33333300 0.66666700 0.41925200 1.0
