Final Magnetic Moment0.001 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-0.266 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. |
Density9.52 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
Al (mp-134) | <1 0 0> | <0 0 1> | 0.010 | 196.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.011 | 90.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 0.012 | 196.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 0.018 | 98.1 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.020 | 88.8 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 0.023 | 261.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.029 | 196.0 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 0.032 | 179.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.033 | 226.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.033 | 211.1 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 0.034 | 228.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 0.036 | 245.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 0.037 | 277.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.038 | 75.4 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.041 | 144.6 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.044 | 74.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.047 | 320.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.057 | 74.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.057 | 105.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.057 | 118.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.060 | 196.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.062 | 105.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.062 | 105.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.068 | 222.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.072 | 118.4 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.075 | 211.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.076 | 81.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.076 | 256.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 0.084 | 65.4 |
Si (mp-149) | <1 1 1> | <1 0 1> | 0.084 | 260.3 |
GaTe (mp-542812) | <1 1 0> | <0 1 0> | 0.085 | 196.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.086 | 346.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 0.088 | 260.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.100 | 123.4 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 0.100 | 179.8 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.101 | 245.1 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 0.107 | 135.7 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 1> | 0.108 | 265.8 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.108 | 245.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 0.111 | 212.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.113 | 236.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.113 | 226.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.116 | 320.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 0.120 | 111.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 0.122 | 212.5 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 0.123 | 202.5 |
GaP (mp-2490) | <1 1 1> | <1 0 1> | 0.124 | 260.3 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.133 | 32.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.138 | 81.7 |
C (mp-48) | <1 0 0> | <0 1 1> | 0.138 | 133.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
224 | 180 | 140 | 0 | 0 | 0 |
180 | 228 | 140 | 0 | 0 | 0 |
140 | 140 | 242 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 88 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.1 | -8.8 | -2.5 | 0 | 0 | 0 |
-8.8 | 12.6 | -2.2 | 0 | 0 | 0 |
-2.5 | -2.2 | 6.9 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 25.6 | 0 |
0 | 0 | 0 | 0 | 0 | 11.3 |
Shear Modulus GV52 GPa |
Bulk Modulus KV179 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR179 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH179 GPa |
Elastic Anisotropy1.08 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaSr2I6 (mp-752439) | 0.2807 | 0.027 | 3 |
SrCa2I6 (mp-780454) | 0.2817 | 0.038 | 3 |
SrCa2I6 (mp-754517) | 0.2309 | 0.033 | 3 |
BaSr2I6 (mp-754212) | 0.2300 | 0.014 | 3 |
BaSr2I6 (mp-772876) | 0.2758 | 0.017 | 3 |
LiGaPdF6 (mp-9245) | 0.4580 | 0.012 | 4 |
LiV2OF5 (mp-765917) | 0.5017 | 0.211 | 4 |
LiMnFeF6 (mp-566418) | 0.5036 | 0.000 | 4 |
Zn2MoWO6 (mvc-16352) | 0.5059 | 0.028 | 4 |
LiTiMnF6 (mp-556715) | 0.4768 | 0.513 | 4 |
Mn2N (mp-9981) | 0.2859 | 0.000 | 2 |
V2C (mp-20648) | 0.2556 | 0.000 | 2 |
Fe2C (mp-1871) | 0.1072 | 0.059 | 2 |
CeSe2 (mp-1080328) | 0.3250 | 0.121 | 2 |
YbBr2 (mp-571232) | 0.2645 | 0.001 | 2 |
Li4MnSn(WO6)2 (mp-775961) | 0.6785 | 0.051 | 5 |
Li4MnCr(WO6)2 (mp-761370) | 0.6415 | 0.071 | 5 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.5575 | 0.058 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6382 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6477 | 0.056 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B Pd |
Final Energy/Atom-5.9459 eV |
Corrected Energy-35.6752 eV
-35.6752 eV = -35.6752 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)