Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.588 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.837 eVIn 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. |
Hermann MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 0.002 | 183.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.002 | 108.0 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.002 | 98.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 0.002 | 263.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 1> | 0.003 | 305.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.003 | 200.2 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 0> | 0.003 | 131.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 0.003 | 218.0 |
CsI (mp-614603) | <1 1 0> | <0 1 0> | 0.005 | 263.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.006 | 143.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 0.007 | 174.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 0.009 | 261.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.009 | 63.2 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 0.010 | 98.7 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 0.013 | 305.2 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.015 | 228.7 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.015 | 228.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.015 | 98.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.016 | 252.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.018 | 277.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.019 | 28.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 0.020 | 164.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.020 | 63.2 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.024 | 329.1 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 1> | 0.026 | 122.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 1> | 0.026 | 208.2 |
Cu (mp-30) | <1 1 1> | <1 0 1> | 0.027 | 183.3 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.029 | 228.7 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 0.032 | 263.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 0.034 | 130.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 0.036 | 131.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.037 | 143.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 0.038 | 218.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.039 | 216.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.040 | 85.8 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 1> | 0.041 | 130.8 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 1> | 0.041 | 208.2 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | 0.043 | 316.1 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.046 | 138.8 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 0.047 | 316.1 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 0.049 | 305.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.051 | 252.9 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.051 | 216.0 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.057 | 164.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.057 | 164.5 |
TiO2 (mp-390) | <1 1 0> | <0 1 1> | 0.057 | 261.6 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.058 | 257.3 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.058 | 63.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.060 | 252.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 0.060 | 63.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
48 | 17 | 15 | 0 | 0 | 0 |
17 | 56 | 23 | 0 | 0 | 0 |
15 | 23 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.1 | -5.6 | -4.2 | 0 | 0 | 0 |
-5.6 | 22.7 | -7.7 | 0 | 0 | 0 |
-4.2 | -7.7 | 21.7 | 0 | 0 | 0 |
0 | 0 | 0 | 65.4 | 0 | 0 |
0 | 0 | 0 | 0 | 63.8 | 0 |
0 | 0 | 0 | 0 | 0 | 53.2 |
Shear Modulus GV17 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.23 | 0.00 | 0.00 |
0.00 | 4.38 | 0.00 |
0.00 | 0.00 | 4.18 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.21 | 0.00 | 0.00 |
0.00 | 11.88 | 0.00 |
0.00 | 0.00 | 11.09 |
Polycrystalline dielectric constant
εpoly∞
4.26
|
Polycrystalline dielectric constant
εpoly
11.73
|
Refractive Index n2.06 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrCaSi (mp-7084) | 0.1959 | 0.000 | 3 |
KRbS (mp-28760) | 0.2001 | 0.008 | 3 |
SrCaSn (mp-20726) | 0.1620 | 0.000 | 3 |
SrCaGe (mp-12418) | 0.1948 | 0.000 | 3 |
SrCaPb (mp-21166) | 0.1642 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.5494 | 0.000 | 4 |
Na2LiGaAs2 (mp-9722) | 0.5574 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.5864 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.5424 | 0.004 | 4 |
LiCa2InGe2 (mp-570850) | 0.5769 | 0.000 | 4 |
YbH2 (mp-864603) | 0.0752 | 0.000 | 2 |
CaH2 (mp-23713) | 0.1232 | 0.000 | 2 |
SrH2 (mp-23714) | 0.0900 | 0.000 | 2 |
Na2S (mp-556978) | 0.3206 | 0.040 | 2 |
Co2P (mp-22204) | 0.2784 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv H |
Final Energy/Atom-3.3885 eV |
Corrected Energy-40.6618 eV
-40.6618 eV = -40.6618 eV (uncorrected energy)
|
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)