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-0.791 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. |
Density4.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.648 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 178.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 136.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 273.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 273.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 273.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 307.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 239.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 102.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 136.8 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 178.4 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 267.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 342.1 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 136.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 178.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 342.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 342.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 178.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 342.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 153.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 307.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 307.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 273.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 153.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 171.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 102.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 239.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 307.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 102.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 307.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 259.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 273.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 307.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 342.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 273.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 239.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 171.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 136.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 273.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 239.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 247.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 259.7 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 273.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 153.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 239.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 307.9 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 247.1 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 307.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 171.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 239.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
28 | 15 | 20 | 0 | 0 | 0 |
15 | 67 | 29 | 0 | 0 | 0 |
20 | 29 | 85 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
46.3 | -6.7 | -8.8 | 0 | 0 | 0 |
-6.7 | 18.5 | -4.8 | 0 | 0 | 0 |
-8.8 | -4.8 | 15.4 | 0 | 0 | 0 |
0 | 0 | 0 | 33.1 | 0 | 0 |
0 | 0 | 0 | 0 | 38.8 | 0 |
0 | 0 | 0 | 0 | 0 | 59.9 |
Shear Modulus GV22 GPa |
Bulk Modulus KV34 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR25 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy1.28 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
13.14 | 0.00 | 0.00 |
0.00 | 13.85 | 0.00 |
0.00 | 0.00 | 13.28 |
Dielectric Tensor εij (total) |
||
---|---|---|
97.15 | 0.00 | 0.00 |
0.00 | 22.92 | 0.00 |
0.00 | 0.00 | 20.14 |
Polycrystalline dielectric constant
εpoly∞
13.43
|
Polycrystalline dielectric constant
εpoly
46.74
|
Refractive Index n3.66 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrTh2Se5 (mp-17282) | 0.5816 | 0.000 | 3 |
TlPb2Cl5 (mp-27283) | 0.5892 | 0.000 | 3 |
U2PbSe5 (mp-616821) | 0.5425 | 0.015 | 3 |
Yb2CdSb2 (mp-569106) | 0.1695 | 0.000 | 3 |
Sm2US5 (mp-555276) | 0.5634 | 0.035 | 3 |
TiTlCuTe3 (mp-9344) | 0.6610 | 0.000 | 4 |
BaYbCdSb2 (mp-865143) | 0.3724 | 0.000 | 4 |
Nb2Tl3CuSe12 (mp-570757) | 0.7496 | 0.000 | 4 |
KSr2Cd2Sb3 (mp-866639) | 0.7169 | 0.000 | 4 |
Np3S5 (mp-982385) | 0.5914 | 0.083 | 2 |
Mg2Si3 (mp-1072996) | 0.5313 | 0.219 | 2 |
Mg2Si3 (mp-1073035) | 0.5551 | 0.178 | 2 |
Mg4Si3 (mp-1074404) | 0.4687 | 0.133 | 2 |
MgSi (mp-1073734) | 0.5440 | 0.172 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cd Sb |
Final Energy/Atom-3.4237 eV |
Corrected Energy-70.0103 eV
Uncorrected energy = -68.4743 eV
Composition-based energy adjustment (-0.192 eV/atom x 8.0 atoms) = -1.5360 eV
Corrected energy = -70.0103 eV
|
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)