Final Magnetic Moment0.003 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-0.742 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. |
Density5.68 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 284.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 239.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 284.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 325.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 213.3 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 165.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 284.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 132.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 189.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 66.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 122.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 308.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 179.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 71.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 49.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 189.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 231.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 237.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 237.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 284.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 260.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 132.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 47.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 203.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 165.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 257.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 355.5 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 239.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 355.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 199.2 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 94.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 244.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 110.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 71.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 260.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 199.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 94.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 132.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 162.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 284.4 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 275.8 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 284.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 94.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 239.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 162.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 284.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 264.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 284.9 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 260.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 220.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 47 | 35 | 0 | 0 | 0 |
47 | 131 | 54 | 0 | 0 | 0 |
35 | 54 | 141 | 0 | 0 | 0 |
0 | 0 | 0 | 67 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.9 | -2.4 | -1 | 0 | 0 | 0 |
-2.4 | 9.8 | -3.2 | 0 | 0 | 0 |
-1 | -3.2 | 8.6 | 0 | 0 | 0 |
0 | 0 | 0 | 14.9 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 21.8 |
Shear Modulus GV51 GPa |
Bulk Modulus KV77 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR77 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH77 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.4272 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.5011 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.4330 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.4960 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.5726 | 0.106 | 4 |
NdSi (mp-9967) | 0.0369 | 0.000 | 2 |
SmSi (mp-1025489) | 0.1171 | 0.000 | 2 |
GdSi (mp-601371) | 0.1440 | 0.000 | 2 |
LaSi (mp-1860) | 0.0893 | 0.012 | 2 |
CeSi (mp-21115) | 0.0392 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Si |
Final Energy/Atom-5.8445 eV |
Corrected Energy-46.7561 eV
-46.7561 eV = -46.7561 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)