material

ZrMnO3

ID:

mp-754513


Material Details

Final Magnetic Moment
5.000 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
-3.077 eV

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

Energy Above Hull / Atom
0.027 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
5.07 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
2.926 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
R3c [161]
Hall
R 3 2"c
Point Group
3m
Crystal System
trigonal

X-Ray Diffraction

    Select radiation source:
  • 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]
Al (mp-134) <1 1 1> <0 0 1> 0.001 338.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 182.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 182.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.005 182.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.007 338.7
BN (mp-984) <0 0 1> <0 0 1> 0.009 104.2
GaTe (mp-542812) <1 0 0> <0 0 1> 0.031 312.6
Mg (mp-153) <1 1 0> <0 0 1> 0.031 260.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.042 182.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.042 208.4
Si (mp-149) <1 0 0> <0 0 1> 0.046 208.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.055 160.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.060 156.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.067 240.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.071 234.5
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.079 160.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.080 234.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.086 312.6
Mg (mp-153) <0 0 1> <0 0 1> 0.093 26.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.094 78.2
InP (mp-20351) <1 1 1> <0 0 1> 0.096 182.4
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.106 253.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.113 234.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.115 156.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.118 286.6
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.121 84.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.123 312.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.129 52.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.132 312.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.152 182.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.166 312.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.184 26.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.185 26.1
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.186 139.1
GaN (mp-804) <1 1 0> <0 0 1> 0.196 260.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.235 253.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.247 312.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.250 78.2
Mg (mp-153) <1 0 1> <0 0 1> 0.253 286.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.261 312.6
Mg (mp-153) <1 1 1> <0 0 1> 0.262 208.4
GaN (mp-804) <1 0 1> <0 0 1> 0.274 286.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.277 156.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.283 160.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.285 208.4
Si (mp-149) <1 1 0> <0 0 1> 0.296 208.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.301 208.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.306 364.7
C (mp-66) <1 0 0> <0 0 1> 0.316 338.7
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.319 208.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.85099 -0.53865
-0.53865 0.53865 0.00000 0.85098 0.00000 0.00000
-0.29989 -0.29989 0.46412 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.14213 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.02 -0.00 -0.00
-0.00 5.02 0.00
-0.00 0.00 4.77
Dielectric Tensor εij (total)
25.16 -0.00 0.00
-0.00 25.16 -0.00
0.00 -0.00 27.69
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.94
Polycrystalline dielectric constant εpoly
(total)
26.00
Refractive Index n
2.22
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnSnO3 (mp-691106) 0.1592 0.023 3
Nb2Co4O9 (mp-638676) 0.2111 0.011 3
ZnSnO3 (mp-14628) 0.1510 0.055 3
ZnPbO3 (mp-1078329) 0.2049 0.018 3
NiPbO3 (mp-1078668) 0.1712 0.000 3
Li3Nb4FeO12 (mp-771984) 0.2643 0.036 4
Li13Nb14ZnO42 (mp-768142) 0.2597 0.007 4
Mg2TaWO6 (mvc-5863) 0.2712 0.100 4
Mg2VWO6 (mvc-5881) 0.2561 0.031 4
InNi2SbO6 (mp-1078367) 0.2709 0.000 4
In2S3 (mp-22375) 0.3357 0.030 2
Sc2O3 (mp-755313) 0.3180 0.039 2
Al2O3 (mp-776490) 0.3281 0.048 2
Ga2O3 (mp-1243) 0.3126 0.029 2
In2O3 (mp-22323) 0.3280 0.029 2
Li4Fe2TeWO12 (mp-768021) 0.3736 0.076 5
Li4Cr2TeWO12 (mp-775566) 0.4830 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.4499 0.059 5
Li4TiMn(WO6)2 (mp-770980) 0.6017 0.037 5
Li4V2CrTeO12 (mp-775632) 0.5639 0.103 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Zr_sv Mn_pv O
Final Energy/Atom
-8.8184 eV
Corrected Energy
-95.7590 eV
-95.7590 eV = -88.1836 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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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)