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-4.468 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. |
Density6.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.861 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 221.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 228.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 221.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 228.1 |
TiO2 (mp-390) | <1 1 0> | <0 1 1> | 260.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 357.5 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 208.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 168.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.2 |
Au (mp-81) | <1 0 0> | <1 0 1> | 280.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 228.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 178.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 253.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 158.4 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 158.4 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 158.4 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 228.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 238.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 304.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 178.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 149.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 280.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 1> | 217.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 284.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 1> | 217.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 357.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 280.0 |
Al2O3 (mp-1143) | <1 1 1> | <0 1 0> | 221.7 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 237.1 |
LiTaO3 (mp-3666) | <1 1 1> | <0 1 0> | 126.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 316.7 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 280.0 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 304.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 221.7 |
Fe2O3 (mp-24972) | <1 1 1> | <0 1 0> | 126.7 |
BN (mp-984) | <1 0 0> | <1 1 1> | 193.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 87.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 221.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 228.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 208.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 89.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 126.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 228.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 348.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 228.1 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 228.1 |
InSb (mp-20012) | <1 1 1> | <1 1 0> | 228.1 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 332.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 228.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 285.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
189 | 86 | 102 | 0 | 0 | 0 |
86 | 211 | 58 | 0 | 0 | 0 |
102 | 58 | 139 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.6 | -2.2 | -6.1 | 0 | 0 | 0 |
-2.2 | 5.9 | -0.8 | 0 | 0 | 0 |
-6.1 | -0.8 | 12 | 0 | 0 | 0 |
0 | 0 | 0 | 21.2 | 0 | 0 |
0 | 0 | 0 | 0 | 18.5 | 0 |
0 | 0 | 0 | 0 | 0 | 20.3 |
Shear Modulus GV50 GPa |
Bulk Modulus KV115 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR109 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH112 GPa |
Elastic Anisotropy0.44 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdMnGe (mp-613677) | 0.4951 | 0.176 | 3 |
EuTl2Pd (mp-3891) | 0.4833 | 0.000 | 3 |
Ba2LaCl7 (mp-756251) | 0.5083 | 0.044 | 3 |
Ba2LaI7 (mp-755770) | 0.5070 | 0.064 | 3 |
YbIn2Rh (mp-12813) | 0.5257 | 0.000 | 3 |
Mg3Al9FeSi5 (mp-7062) | 0.7457 | 0.006 | 4 |
LiYb2InGe2 (mp-977355) | 0.6462 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.6363 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.6461 | 0.000 | 4 |
YbF3 (mp-22072) | 0.4187 | 0.000 | 2 |
Al3Ni (mp-622209) | 0.4929 | 0.000 | 2 |
HoF3 (mp-561877) | 0.3897 | 0.000 | 2 |
TbF3 (mp-11347) | 0.3005 | 0.000 | 2 |
EuF3 (mp-19908) | 0.1585 | 0.206 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 F |
Final Energy/Atom-6.7130 eV |
Corrected Energy-107.4084 eV
-107.4084 eV = -107.4084 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)