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 OrderingFM |
Formation Energy / Atom-2.384 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. |
Density4.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.919 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
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] |
---|---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.000 | 21.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.000 | 283.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.001 | 283.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.002 | 65.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.003 | 21.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.005 | 196.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.008 | 261.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.012 | 283.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.025 | 283.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.027 | 240.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.028 | 261.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.029 | 196.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.032 | 196.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.034 | 261.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.035 | 87.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.046 | 152.7 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.046 | 196.4 |
CaCO3 (mp-3953) | <1 1 1> | <0 0 1> | 0.057 | 152.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.060 | 87.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.060 | 139.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.060 | 241.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.076 | 120.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.078 | 65.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.084 | 69.7 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.088 | 279.0 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.094 | 65.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.096 | 87.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.110 | 21.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.130 | 21.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.133 | 196.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.140 | 139.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.140 | 279.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.141 | 139.5 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.142 | 109.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.143 | 69.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.148 | 371.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.152 | 279.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.152 | 139.5 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.158 | 283.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.170 | 349.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.174 | 152.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.175 | 305.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.181 | 279.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.183 | 152.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.183 | 349.1 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.188 | 139.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.193 | 196.4 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.194 | 152.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.195 | 292.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.214 | 219.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
298 | 109 | 87 | 9 | 0 | 0 |
109 | 298 | 87 | -9 | -0 | 0 |
87 | 87 | 252 | 0 | 0 | 0 |
9 | -9 | 0 | 79 | 0 | -0 |
0 | -0 | 0 | 0 | 79 | 9 |
0 | 0 | 0 | -0 | 9 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.1 | -1.2 | -1 | -0.6 | 0 | 0 |
-1.2 | 4.1 | -1 | 0.6 | 0 | 0 |
-1 | -1 | 4.6 | 0 | 0 | 0 |
-0.6 | 0.6 | 0 | 12.8 | 0 | 0 |
0 | 0 | 0 | 0 | 12.8 | -1.2 |
0 | 0 | 0 | 0 | -1.2 | 10.7 |
Shear Modulus GV88 GPa |
Bulk Modulus KV157 GPa |
Shear Modulus GR87 GPa |
Bulk Modulus KR155 GPa |
Shear Modulus GVRH87 GPa |
Bulk Modulus KVRH156 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.52 | 0.00 | -0.00 |
0.00 | 6.52 | -0.00 |
-0.00 | -0.00 | 4.85 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.53 | 0.00 | -0.00 |
0.00 | 13.53 | -0.00 |
-0.00 | -0.00 | 11.40 |
Polycrystalline dielectric constant
εpoly∞
5.97
|
Polycrystalline dielectric constant
εpoly
12.82
|
Refractive Index n2.44 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgGeO3 (mp-3759) | 0.1705 | 0.064 | 3 |
NaMnCl3 (mp-27176) | 0.1325 | 0.007 | 3 |
ZnFeO3 (mp-769905) | 0.1493 | 0.393 | 3 |
MgCoO3 (mp-761524) | 0.1076 | 0.065 | 3 |
MnCoO3 (mp-24844) | 0.0871 | 0.000 | 3 |
Mg2TaWO6 (mvc-5863) | 0.2252 | 0.100 | 4 |
Mg2VWO6 (mvc-5881) | 0.2735 | 0.018 | 4 |
Mg2MoWO6 (mvc-5910) | 0.2323 | 0.031 | 4 |
Mg2CrWO6 (mvc-5960) | 0.2282 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.2395 | 0.000 | 4 |
Sc2O3 (mp-754455) | 0.3843 | 0.086 | 2 |
Mn2O3 (mp-542877) | 0.3530 | 0.007 | 2 |
V2C (mp-1094023) | 0.3654 | 0.302 | 2 |
Mn2O3 (mp-562091) | 0.3678 | 0.007 | 2 |
Cu2O3 (mp-771359) | 0.3737 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.3777 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4850 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.4355 | 0.054 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.6199 | 0.031 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6122 | 0.181 | 5 |
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mg_pv Mn_pv O |
Final Energy/Atom-6.7472 eV |
Corrected Energy-74.9302 eV
Uncorrected energy = -67.4722 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -74.9302 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)