Final Magnetic Moment0.011 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 / Atom0.008 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density6.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr |
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 MauguinP3121 [152] |
HallP 31 2" |
Point Group32 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 35.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 131.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 226.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 298.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 226.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 250.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 298.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 298.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 322.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 226.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 118.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 131.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 155.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 262.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 250.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 107.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 226.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 83.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 138.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 286.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 118.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 298.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 250.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 178.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 276.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 178.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 322.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 190.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 298.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 322.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 226.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 250.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 178.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 119.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 272.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 47.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 214.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 118.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 226.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 143.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 155.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 202.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 214.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 226.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 310.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
58 | 20 | 16 | 7 | 0 | 0 |
20 | 60 | 15 | -7 | 0 | 0 |
16 | 15 | 64 | 0 | 0 | 0 |
7 | -7 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 7 |
0 | 0 | 0 | 0 | 7 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.6 | -8.3 | -3.7 | -13.8 | 0 | 0 |
-8.3 | 21.8 | -3.2 | 13.4 | 0 | 0 |
-3.7 | -3.2 | 17.3 | -0.2 | 0 | 0 |
-13.8 | 13.4 | -0.2 | 78.7 | 0 | 0 |
0 | 0 | 0 | 0 | 78.8 | -26.8 |
0 | 0 | 0 | 0 | -26.8 | 61.4 |
Shear Modulus GV19 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy0.95 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr22Ni50Mo3 (mp-767825) | 0.1677 | 0.006 | 3 |
TiAgHg2 (mp-30341) | 0.1371 | 0.141 | 3 |
CaYMg6 (mp-1023366) | 0.1641 | 0.037 | 3 |
FeNiPt2 (mp-13463) | 0.1184 | 0.000 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1514 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2483 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3075 | 0.193 | 4 |
Ni2Mo (mp-784630) | 0.0919 | 0.006 | 2 |
NbPd2 (mp-1018151) | 0.0853 | 0.000 | 2 |
HgPt3 (mp-1066522) | 0.0942 | 0.080 | 2 |
CdPt3 (mp-1067236) | 0.0877 | 0.000 | 2 |
ScAu4 (mp-1068446) | 0.0928 | 0.000 | 2 |
Ce (mp-567332) | 0.1225 | 0.000 | 1 |
Sc (mp-1055932) | 0.0751 | 0.052 | 1 |
Ca (mp-45) | 0.1044 | 0.000 | 1 |
Rb (mp-12628) | 0.1620 | 0.015 | 1 |
La (mp-156) | 0.1711 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 |
Final Energy/Atom-4.7726 eV |
Corrected Energy-28.6357 eV
-28.6357 eV = -28.6357 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)