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-0.123 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. |
Density1.42 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 111.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 77.9 |
C (mp-48) | <1 0 1> | <1 0 1> | 173.9 |
C (mp-48) | <1 1 0> | <1 1 0> | 161.8 |
C (mp-48) | <1 1 1> | <1 1 0> | 242.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 271.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 290.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 312.9 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 170.5 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 94.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 104.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 189.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 212.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 170.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 229.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 290.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 197.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 56.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 140.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 309.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 189.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 180.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 241.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 104.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 166.8 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 56.8 |
KCl (mp-23193) | <1 1 1> | <1 1 -1> | 140.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 153.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 260.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 155.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 108.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 304.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 282.6 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 37.9 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 56.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 256.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 229.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 290.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 180.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 222.2 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 173.9 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 151.5 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 256.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 113.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 212.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
49 | 6 | 10 | 0 | -5 | 0 |
6 | 265 | 12 | 0 | 10 | 0 |
10 | 12 | 278 | 0 | 3 | 0 |
0 | 0 | 0 | 145 | 0 | -1 |
-5 | 10 | 3 | 0 | 29 | 0 |
0 | 0 | 0 | -1 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.3 | -0.6 | -0.8 | 0 | 4.2 | 0 |
-0.6 | 3.8 | -0.1 | 0 | -1.4 | 0 |
-0.8 | -0.1 | 3.6 | 0 | -0.5 | 0 |
0 | 0 | 0 | 6.9 | 0 | 0.3 |
4.2 | -1.4 | -0.5 | 0 | 35.6 | 0 |
0 | 0 | 0 | 0.3 | 0 | 36 |
Shear Modulus GV78 GPa |
Bulk Modulus KV72 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH60 GPa |
Bulk Modulus KVRH55 GPa |
Elastic Anisotropy5.12 |
Poisson's Ratio0.10 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCuS (mp-766467) | 0.6006 | 0.040 | 3 |
HfSiMo (mp-22258) | 0.5942 | 0.000 | 3 |
HfNbP (mp-22637) | 0.5988 | 0.000 | 3 |
ZrNbP (mp-4500) | 0.6143 | 0.000 | 3 |
HfVP (mp-1095442) | 0.6065 | 0.000 | 3 |
Sr8Ga7 (mp-30667) | 0.6102 | 0.000 | 2 |
Sr8Al7 (mp-11224) | 0.6001 | 0.009 | 2 |
Ba8Ga7 (mp-30429) | 0.5848 | 0.000 | 2 |
Ca2Cu (mp-12614) | 0.5938 | 0.000 | 2 |
Lu5Ga3 (mp-1094132) | 0.6069 | 0.009 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Be_sv B |
Final Energy/Atom-4.2319 eV |
Corrected Energy-25.3916 eV
Uncorrected energy = -25.3916 eV
Corrected energy = -25.3916 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)