material

MnAgO2

ID:

mp-996995

DOI:

10.17188/1317112


Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.440 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.10 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.290 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.006 161.8
TiO2 (mp-390) <1 0 1> <1 0 -1> 0.010 158.5
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.012 161.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.040 286.3
LaAlO3 (mp-2920) <1 1 1> <1 0 1> 0.041 252.7
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.044 283.1
C (mp-66) <1 1 1> <1 0 0> 0.046 286.3
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.046 270.6
GaSe (mp-1943) <0 0 1> <1 1 -1> 0.048 126.7
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.053 136.1
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.055 197.3
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.058 283.1
GaP (mp-2490) <1 0 0> <1 1 -1> 0.059 211.2
Mg (mp-153) <0 0 1> <1 0 -1> 0.059 158.5
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.059 158.5
WS2 (mp-224) <0 0 1> <1 0 -1> 0.059 158.5
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.060 202.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.060 287.6
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.065 304.5
Si (mp-149) <1 0 0> <1 1 -1> 0.067 211.2
GaN (mp-804) <1 0 1> <0 0 1> 0.068 135.3
CeO2 (mp-20194) <1 0 0> <1 1 -1> 0.071 211.2
Au (mp-81) <1 1 1> <1 0 -1> 0.071 90.5
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.080 203.0
LaAlO3 (mp-2920) <1 0 1> <1 0 -1> 0.085 226.4
InSb (mp-20012) <1 1 1> <1 0 1> 0.086 308.8
GaAs (mp-2534) <1 1 1> <1 1 0> 0.086 283.1
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.087 304.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.087 152.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.087 152.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.088 190.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.088 190.8
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.090 249.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.091 95.4
CaF2 (mp-2741) <1 0 0> <1 1 -1> 0.091 211.2
NaCl (mp-22862) <1 1 1> <1 1 0> 0.092 283.1
C (mp-66) <1 0 0> <1 1 -1> 0.097 126.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.099 286.3
Ag (mp-124) <1 1 1> <1 0 -1> 0.100 90.5
CdTe (mp-406) <1 1 1> <1 0 1> 0.103 308.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.105 161.8
PbS (mp-21276) <1 1 0> <1 0 0> 0.109 152.7
GaN (mp-804) <1 0 0> <0 1 1> 0.119 118.4
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.120 248.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 -1> 0.121 67.9
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.127 252.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.127 203.0
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.127 28.1
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.128 161.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.129 267.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
317 79 62 0 -6 0
79 232 50 0 -2 0
62 50 120 0 -1 0
0 0 0 44 0 0
-6 -2 -1 0 11 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.9 -1.5 0 1.7 0
-0.9 5 -1.6 0 0.2 0
-1.5 -1.6 9.8 0 -0.5 0
0 0 0 22.8 0 -0.2
1.7 0.2 -0.5 0 92.1 0
0 0 0 -0.2 0 57.7
Shear Modulus GV
46 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
4.61
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
128
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv Ag O
Final Energy/Atom
-6.1340 eV
Corrected Energy
-27.6213 eV
-27.6213 eV = -24.5358 eV (uncorrected energy) - 1.6809 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)