Final Magnetic Moment0.005 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-0.533 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. |
Density7.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 195.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 139.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 260.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 279.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 293.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 325.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 231.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 231.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 228.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 228.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 279.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 325.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 231.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 228.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 127.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 260.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 260.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 228.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 228.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 231.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 231.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 231.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 231.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 213.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 106.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 106.9 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 279.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 231.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 279.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 106.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 223.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 130.3 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 308.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 358.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 260.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 358.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 228.1 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 130.3 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 130.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 293.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 260.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 260.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 223.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 260.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 228.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 255.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 325.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
125 | 31 | 59 | 0 | 0 | 0 |
31 | 141 | 40 | 0 | 0 | 0 |
59 | 40 | 146 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.0 | -1.2 | -3.7 | 0.0 | 0.0 | -0.0 |
-1.2 | 7.9 | -1.7 | -0.0 | 0.0 | -0.0 |
-3.7 | -1.7 | 8.8 | -0.0 | 0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 19.9 | -0.0 | 0.0 |
0.0 | 0.0 | 0.0 | -0.0 | 17.0 | -0.0 |
-0.0 | -0.0 | 0.0 | 0.0 | -0.0 | 25.4 |
Shear Modulus GV48 GPa |
Bulk Modulus KV75 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.24 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Cu_pv Sn_d |
Final Energy/Atom-4.7792 eV |
Corrected Energy-52.5714 eV
Uncorrected energy = -52.5714 eV
Corrected energy = -52.5714 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)