Final Magnetic Moment0.010 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-0.598 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. |
Density8.76 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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 143.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 261.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 157.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 196.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 143.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 146.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 205.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 196.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 143.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 340.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 228.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 264.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 118.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 88.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 58.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 183.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 275.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 235.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 281.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 235.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 264.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 305.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 209.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 340.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 205.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 366.5 |
Al (mp-134) | <1 0 0> | <1 1 0> | 196.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 209.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 183.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 140.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 205.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 305.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 235.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 209.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 196.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 352.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 264.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 88.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 340.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 314.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 196.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 228.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 235.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 264.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 118.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 88.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 234.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 205.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 286.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
349 | 110 | 116 | 0 | 0 | 0 |
110 | 409 | 92 | 0 | 0 | 0 |
116 | 92 | 358 | 0 | 0 | 0 |
0 | 0 | 0 | 142 | 0 | 0 |
0 | 0 | 0 | 0 | 159 | 0 |
0 | 0 | 0 | 0 | 0 | 131 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.4 | -0.7 | -0.9 | 0 | 0 | 0.0 |
-0.7 | 2.7 | -0.5 | 0 | 0 | 0.0 |
-0.9 | -0.5 | 3.2 | 0 | 0 | -0.0 |
0 | 0 | 0 | 7.0 | 0.0 | 0 |
0 | 0 | 0 | 0.0 | 6.3 | 0 |
0.0 | 0.0 | -0.0 | 0 | 0 | 7.6 |
Shear Modulus GV140 GPa |
Bulk Modulus KV195 GPa |
Shear Modulus GR138 GPa |
Bulk Modulus KR194 GPa |
Shear Modulus GVRH139 GPa |
Bulk Modulus KVRH194 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Yb2(NiB2)3 (mp-14344) | 0.2409 | 0.052 | 3 |
Er2(NiB2)3 (mp-4071) | 0.0322 | 0.000 | 3 |
Ho2(NiB2)3 (mp-1095435) | 0.1007 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Ni_pv B |
Final Energy/Atom-6.6401 eV |
Corrected Energy-73.0414 eV
-73.0414 eV = -73.0414 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)