Final Magnetic Moment0.007 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-0.854 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. |
Density7.61 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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> | <1 1 0> | 52.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 261.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 77.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 187.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 186.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 248.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 202.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 211.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 140.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 149.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 264.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 211.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 261.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 283.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 158.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 280.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 112.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 220.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 140.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 202.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 202.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 140.0 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 121.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 233.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 202.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 211.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 202.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 299.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 299.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 140.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 264.5 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 121.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 295.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 124.5 |
BN (mp-984) | <1 1 0> | <1 0 1> | 243.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 248.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 283.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 275.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 283.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
226 | 62 | 93 | 0 | 0 | 0 |
62 | 226 | 93 | 0 | 0 | 0 |
93 | 93 | 219 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.4 | -0.6 | -2 | 0 | 0 | 0 |
-0.6 | 5.4 | -2 | 0 | 0 | 0 |
-2 | -2 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 11.7 | 0 | 0 |
0 | 0 | 0 | 0 | 11.7 | 0 |
0 | 0 | 0 | 0 | 0 | 18.3 |
Shear Modulus GV73 GPa |
Bulk Modulus KV130 GPa |
Shear Modulus GR70 GPa |
Bulk Modulus KR129 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH129 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ho(SiNi)2 (mp-2924) | 0.0141 | 0.000 | 3 |
Ce(PRu)2 (mp-574244) | 0.0075 | 0.000 | 3 |
Sr(CuGe)2 (mp-3241) | 0.0129 | 0.000 | 3 |
Li(FeP)2 (mp-758741) | 0.0140 | 0.021 | 3 |
Tm(SiNi)2 (mp-4469) | 0.0118 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.6432 | 0.000 | 4 |
EuGa4 (mp-21884) | 0.2051 | 0.000 | 2 |
ThZn4 (mp-536) | 0.1793 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.2047 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.2274 | 0.000 | 2 |
BaGa4 (mp-335) | 0.1212 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Si Ni_pv |
Final Energy/Atom-6.2492 eV |
Corrected Energy-31.1040 eV
Uncorrected energy = -31.2460 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -31.1040 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)