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-0.458 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. |
Density2.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.292 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†
|
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.
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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] |
---|---|---|---|---|
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.001 | 275.6 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.003 | 163.1 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.003 | 81.5 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 0.007 | 81.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.008 | 81.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 0.015 | 174.4 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 0.018 | 256.9 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 1> | 0.018 | 285.0 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.021 | 163.1 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.023 | 275.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.026 | 293.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 0.031 | 261.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.033 | 256.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.042 | 305.2 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 0.051 | 261.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.051 | 163.1 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 0.052 | 268.2 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 0.057 | 256.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.064 | 330.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.065 | 244.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.067 | 275.6 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 0.067 | 285.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.068 | 305.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.074 | 293.6 |
Au (mp-81) | <1 1 0> | <1 1 1> | 0.077 | 268.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.079 | 163.1 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.079 | 234.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 0.102 | 178.8 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 0.103 | 130.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 0.104 | 218.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 0.106 | 261.6 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 0.108 | 285.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.118 | 234.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.128 | 146.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.129 | 220.2 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.130 | 256.9 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.131 | 156.1 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.136 | 163.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.138 | 293.6 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.140 | 206.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.140 | 206.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 0.140 | 285.0 |
ZnO (mp-2133) | <0 0 1> | <0 1 1> | 0.148 | 342.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 0.148 | 174.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.149 | 275.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.156 | 234.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.158 | 68.9 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.162 | 234.2 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.164 | 261.6 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.171 | 218.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
50 | 20 | 23 | 0 | 0 | 0 |
20 | 71 | 31 | 0 | 0 | 0 |
23 | 31 | 71 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.3 | -4.1 | -6.1 | 0 | 0 | 0 |
-4.1 | 18.2 | -6.7 | 0 | 0 | 0 |
-6.1 | -6.7 | 19 | 0 | 0 | 0 |
0 | 0 | 0 | 48.6 | 0 | 0 |
0 | 0 | 0 | 0 | 30.3 | 0 |
0 | 0 | 0 | 0 | 0 | 50.7 |
Shear Modulus GV23 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH37 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
16.24 | 0.00 | 0.00 |
0.00 | 15.03 | 0.00 |
0.00 | 0.00 | 16.02 |
Dielectric Tensor εij (total) |
||
---|---|---|
30.96 | 0.00 | 0.00 |
0.00 | 27.16 | 0.00 |
0.00 | 0.00 | 30.13 |
Polycrystalline dielectric constant
εpoly∞
15.76
|
Polycrystalline dielectric constant
εpoly
29.42
|
Refractive Index n3.97 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KRbS (mp-28760) | 0.2631 | 0.008 | 3 |
SrCaSn (mp-20726) | 0.3225 | 0.000 | 3 |
MoPRu (mp-22451) | 0.3207 | 0.000 | 3 |
VAsRh (mp-934092) | 0.2151 | 0.002 | 3 |
VAsRh (mp-20395) | 0.2064 | 0.002 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.6888 | 0.000 | 4 |
Na2LiGaAs2 (mp-9722) | 0.5911 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.5683 | 0.005 | 4 |
K3Na2SnBi3 (mp-568329) | 0.6249 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.6550 | 0.000 | 4 |
Sr2Ge (mp-2576) | 0.1429 | 0.000 | 2 |
Yb2Ge (mp-1694) | 0.1761 | 0.000 | 2 |
Ba2Sn (mp-1981) | 0.1728 | 0.000 | 2 |
Sr2Si (mp-1106) | 0.1379 | 0.000 | 2 |
Ca2Ge (mp-304) | 0.0184 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Si |
Final Energy/Atom-3.6036 eV |
Corrected Energy-43.2434 eV
-43.2434 eV = -43.2434 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)