Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.357 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. |
Density6.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.338 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.000 | 110.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.001 | 232.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.005 | 49.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.006 | 36.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.008 | 159.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.008 | 196.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.010 | 306.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.011 | 318.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.015 | 306.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.017 | 85.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.021 | 367.7 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.026 | 159.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.027 | 257.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.040 | 257.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.042 | 85.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.045 | 306.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.046 | 196.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.046 | 257.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.055 | 159.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.055 | 318.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.056 | 134.8 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.058 | 367.7 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.060 | 257.4 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.062 | 232.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.062 | 85.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.063 | 257.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.067 | 196.1 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.067 | 318.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.068 | 159.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.072 | 269.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.076 | 183.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.079 | 196.1 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.079 | 183.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.082 | 232.9 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.082 | 245.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.084 | 183.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.088 | 183.9 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.099 | 183.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.100 | 98.1 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.104 | 79.5 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.105 | 238.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.105 | 257.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.107 | 367.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.109 | 49.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.110 | 85.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.115 | 232.9 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.119 | 159.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.121 | 134.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.123 | 183.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.124 | 208.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
91 | 37 | 52 | -3 | 0 | 0 |
37 | 91 | 52 | 3 | 0 | 0 |
52 | 52 | 128 | -0 | 0 | 0 |
-3 | 3 | -0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | -3 |
0 | 0 | 0 | 0 | -3 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.2 | -3.5 | -4.8 | 3 | 0 | 0 |
-3.5 | 15.2 | -4.8 | -3 | 0 | 0 |
-4.8 | -4.8 | 11.7 | 0 | 0 | 0 |
3 | -3 | 0 | 58.3 | 0 | 0 |
0 | 0 | 0 | 0 | 58.3 | 5.9 |
0 | 0 | 0 | 0 | 5.9 | 37.5 |
Shear Modulus GV24 GPa |
Bulk Modulus KV66 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH64 GPa |
Elastic Anisotropy0.44 |
Poisson's Ratio0.34 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.12674 | -0.18574 |
-0.18574 | 0.18574 | 0.00000 | -0.12674 | 0.00000 | 0.00000 |
0.03626 | 0.03626 | -0.16767 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.19347 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
-0.16667 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2NiWO6 (mvc-16546) | 0.6111 | 0.100 | 4 |
Ca2NiWO6 (mp-567021) | 0.6123 | 0.100 | 4 |
Li6Fe5SbO12 (mp-765615) | 0.6190 | 0.024 | 4 |
Li6V5SbO12 (mp-765677) | 0.5282 | 0.089 | 4 |
LiFe2OF3 (mp-778870) | 0.6090 | 0.043 | 4 |
SnO2 (mvc-6946) | 0.6299 | 0.165 | 2 |
Mn2O3 (mp-565203) | 0.6443 | 0.000 | 2 |
ReN2 (mp-1019077) | 0.5607 | 0.046 | 2 |
NiAs2 (mp-505510) | 0.6182 | 0.003 | 2 |
Bi2Pt (mp-568531) | 0.5784 | 0.000 | 2 |
CrCuSe2 (mp-7861) | 0.3164 | 0.247 | 3 |
CrAgS2 (mp-4182) | 0.2144 | 0.000 | 3 |
NiAgSe2 (mp-1018020) | 0.2959 | 0.052 | 3 |
TiAgSe2 (mp-1021670) | 0.3778 | 0.122 | 3 |
LiCoS2 (mp-757100) | 0.3622 | 0.058 | 3 |
Li4Mn2Fe3Cu3O16 (mp-775455) | 0.6678 | 0.066 | 5 |
Li4Ti3Fe3(CoO8)2 (mp-770327) | 0.6928 | 0.100 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.6914 | 0.079 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.6932 | 0.067 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.6996 | 0.062 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Se Ag |
Final Energy/Atom-5.2194 eV |
Corrected Energy-20.8777 eV
-20.8777 eV = -20.8777 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)