Final Magnetic Moment0.000 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-3.788 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. |
Density5.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.497 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 0.000 | 103.5 |
Si (mp-149) | <1 1 1> | <1 0 1> | 0.000 | 103.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.000 | 271.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 -1> | 0.012 | 224.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 0.013 | 194.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.016 | 216.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 0.017 | 224.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 0.018 | 207.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.022 | 103.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 0.022 | 207.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 -1> | 0.027 | 299.5 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.034 | 247.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.042 | 216.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 0.045 | 207.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 0.046 | 224.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.048 | 289.2 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.049 | 216.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 0.059 | 299.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 -1> | 0.061 | 74.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 0.062 | 186.1 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.079 | 216.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 0.085 | 149.8 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 0.086 | 207.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.090 | 310.2 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.094 | 124.1 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.097 | 248.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.097 | 124.1 |
GaP (mp-2490) | <1 1 1> | <1 0 1> | 0.098 | 103.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 0.102 | 271.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.103 | 289.2 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 0.103 | 271.0 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 0.104 | 149.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.108 | 216.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 0.116 | 186.1 |
Cu (mp-30) | <1 1 1> | <1 0 1> | 0.120 | 207.1 |
C (mp-48) | <1 1 1> | <1 0 -1> | 0.127 | 299.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.128 | 216.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 0.130 | 149.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.131 | 289.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.140 | 186.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.141 | 144.6 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.149 | 310.2 |
CaF2 (mp-2741) | <1 1 1> | <1 0 1> | 0.154 | 103.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.155 | 271.0 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 0.157 | 310.2 |
Cu (mp-30) | <1 0 0> | <1 0 -1> | 0.163 | 299.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 0.163 | 224.6 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 0.166 | 108.4 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.166 | 216.8 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.167 | 207.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
159 | 80 | 92 | 0 | 10 | 0 |
80 | 94 | 82 | 0 | 15 | 0 |
92 | 82 | 215 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 6 |
10 | 15 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 6 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.4 | -8.3 | -1.7 | 0 | 0.2 | 0 |
-8.3 | 23.1 | -5.3 | 0 | -4.9 | 0 |
-1.7 | -5.3 | 7.4 | 0 | 1.8 | 0 |
0 | 0 | 0 | 18.6 | 0 | -1.9 |
0.2 | -4.9 | 1.8 | 0 | 19.2 | 0 |
0 | 0 | 0 | -1.9 | 0 | 16.6 |
Shear Modulus GV49 GPa |
Bulk Modulus KV108 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH98 GPa |
Elastic Anisotropy1.57 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Dy2SiO5 (mp-752405) | 0.4750 | 0.023 | 3 |
Sm6Si4S17 (mp-557561) | 0.5204 | 0.016 | 3 |
Ho2SiO5 (mp-17065) | 0.5028 | 0.000 | 3 |
Nd2SiO5 (mp-560132) | 0.4427 | 0.000 | 3 |
Y2SiO5 (mp-554420) | 0.3850 | 0.025 | 3 |
KNdGeS4 (mp-861866) | 0.5380 | 0.000 | 4 |
KLaSiSe4 (mp-861606) | 0.4722 | 0.000 | 4 |
KPrSiSe4 (mp-13538) | 0.4772 | 0.000 | 4 |
KLaGeSe4 (mp-21097) | 0.5011 | 0.000 | 4 |
KLaSiS4 (mp-861938) | 0.5350 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Si O |
Final Energy/Atom-8.3537 eV |
Corrected Energy-281.3656 eV
-281.3656 eV = -267.3198 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)
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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)