material

ZrMnO3

ID:

mp-772053

DOI:

10.17188/1301029


Material Details

Final Magnetic Moment
10.000 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
-3.070 eV

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

Energy Above Hull / Atom
0.030 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
5.04 g/cm3

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

Decomposes To
MnO + ZrO2
Band Gap
3.241 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.9
Mg (mp-153) <0 0 1> <0 0 1> 0.004 26.3
InP (mp-20351) <1 1 1> <0 0 1> 0.004 183.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.008 78.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.010 315.3
AlN (mp-661) <0 0 1> <0 0 1> 0.010 236.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.034 26.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.035 26.3
Si (mp-149) <1 0 0> <0 0 1> 0.039 210.2
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.039 254.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.042 210.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.042 157.7
Al (mp-134) <1 1 1> <0 0 1> 0.044 341.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.045 315.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.050 52.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.051 241.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.071 183.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.073 236.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.074 157.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.076 183.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.077 183.9
Mg (mp-153) <1 1 0> <0 0 1> 0.084 262.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.097 183.9
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.099 161.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.100 210.2
Mg (mp-153) <1 1 1> <0 0 1> 0.103 210.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.104 341.6
BN (mp-984) <0 0 1> <0 0 1> 0.111 105.1
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.111 161.0
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.112 139.4
GaN (mp-804) <1 1 0> <0 0 1> 0.125 262.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.127 210.2
Si (mp-149) <1 1 0> <0 0 1> 0.132 210.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.139 105.1
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.146 157.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.156 236.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.165 210.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.168 341.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.169 78.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.173 105.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.192 289.0
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.206 161.0
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.226 84.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.235 315.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.253 105.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.259 183.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.262 315.3
Al (mp-134) <1 0 0> <0 0 1> 0.283 289.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.285 236.5
C (mp-48) <1 0 0> <0 0 1> 0.299 341.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 138 83 12 -3 0
138 259 83 -12 3 0
83 83 184 0 0 0
12 -12 0 44 0 3
-3 3 0 0 44 12
0 0 0 3 12 60
Compliance Tensor Sij (10-12Pa-1)
5.9 -2.8 -1.4 -2.3 0.7 0
-2.8 5.9 -1.4 2.3 -0.7 0
-1.4 -1.4 6.7 0 0 0
-2.3 2.3 0 24.2 0 -1.3
0.7 -0.7 0 0 24.2 -4.6
0 0 0 -1.3 -4.6 17.5
Shear Modulus GV
56 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
38
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Zr_sv Mn_pv O
Final Energy/Atom
-8.8156 eV
Corrected Energy
-95.7311 eV
-95.7311 eV = -88.1557 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.3617 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)