material

YMnO3

ID:

mvc-16316

DOI:

10.17188/1319777


Material Details

Final Magnetic Moment
24.000 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
-3.050 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
4.90 g/cm3

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

Decomposes To
YMnO3
Band Gap
0.000 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
P63cm [185]
Hall
P 6c 2
Point Group
6mm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaTe (mp-542812) <1 0 0> <0 0 1> 0.003 134.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.004 101.2
Mg (mp-153) <0 0 1> <0 0 1> 0.010 236.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.013 236.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.015 168.6
AlN (mp-661) <0 0 1> <0 0 1> 0.018 33.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.022 269.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.024 303.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.028 269.8
BN (mp-984) <1 0 0> <1 0 0> 0.031 288.8
C (mp-66) <1 0 0> <0 0 1> 0.038 269.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.040 236.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.043 236.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.043 269.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.044 236.1
GaN (mp-804) <1 0 0> <1 0 0> 0.049 288.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.056 269.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.062 125.0
C (mp-48) <0 0 1> <0 0 1> 0.063 101.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.067 269.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.080 134.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.083 168.6
Si (mp-149) <1 1 0> <0 0 1> 0.085 168.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.088 303.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.095 168.6
C (mp-66) <1 1 0> <0 0 1> 0.096 269.8
SiC (mp-8062) <1 1 0> <0 0 1> 0.101 134.9
BN (mp-984) <0 0 1> <0 0 1> 0.107 134.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.108 125.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.127 236.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.127 168.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.128 269.8
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.128 202.4
Si (mp-149) <1 0 0> <0 0 1> 0.135 236.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.141 134.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.142 33.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.143 236.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.144 236.1
C (mp-48) <1 0 0> <1 0 0> 0.149 288.8
CdS (mp-672) <1 1 1> <1 1 1> 0.152 259.0
CdSe (mp-2691) <1 1 0> <1 0 0> 0.152 216.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.153 236.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.155 168.6
GaN (mp-804) <1 0 1> <0 0 1> 0.157 134.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.157 236.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.166 33.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.177 168.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.177 33.7
CdS (mp-672) <1 0 1> <1 0 0> 0.185 288.8
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.185 259.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 109 110 -0 0 0
109 202 110 -0 0 0
110 110 285 0 0 0
0 0 0 83 0 0
-0 -0 0 0 83 -0
0 0 0 0 -0 47
Compliance Tensor Sij (10-12Pa-1)
7.5 -3.1 -1.7 0 0 0
-3.1 7.5 -1.7 0 0 0
-1.7 -1.7 4.8 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 21.3
Shear Modulus GV
67 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
8
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Y_sv Mn_pv O
Final Energy/Atom
-8.3789 eV
Corrected Energy
-274.0925 eV
-274.0925 eV = -251.3662 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 10.0851 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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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)