Final Magnetic Moment1.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.277 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. |
Density4.07 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
YAlO3 (mp-3792) | <0 0 1> | <1 0 -1> | 0.007 | 338.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 0.021 | 220.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 0.024 | 132.3 |
ZnTe (mp-2176) | <1 1 1> | <0 1 0> | 0.026 | 132.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.026 | 88.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.028 | 44.1 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.033 | 44.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.044 | 299.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.045 | 224.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 0.052 | 308.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.053 | 224.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.056 | 224.5 |
Si (mp-149) | <1 1 1> | <0 1 0> | 0.056 | 308.7 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.066 | 299.4 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 0.068 | 222.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.072 | 44.1 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 1> | 0.074 | 339.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.074 | 249.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 0.075 | 220.5 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.076 | 132.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.078 | 99.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.085 | 213.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 -1> | 0.088 | 177.8 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 0.097 | 220.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.098 | 274.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.099 | 44.1 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.100 | 274.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.101 | 174.6 |
CdSe (mp-2691) | <1 1 1> | <0 1 0> | 0.103 | 132.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.108 | 224.5 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.115 | 299.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.115 | 299.4 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.116 | 274.4 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 0.117 | 281.0 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 0.120 | 281.0 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 0.120 | 220.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.122 | 299.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.130 | 274.4 |
GaSb (mp-1156) | <1 1 1> | <0 1 0> | 0.137 | 132.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.141 | 99.8 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 0.144 | 274.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.151 | 224.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.163 | 199.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.167 | 99.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.168 | 132.3 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.169 | 132.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 -1> | 0.169 | 222.3 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.177 | 88.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 0.179 | 220.5 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 0.186 | 132.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
245 | 69 | 72 | 1 | -9 | -2 |
69 | 260 | 53 | -11 | -8 | -5 |
72 | 53 | 240 | -2 | 8 | -9 |
1 | -11 | -2 | 78 | -3 | -14 |
-9 | -8 | 8 | -3 | 78 | -5 |
-2 | -5 | -9 | -14 | -5 | 92 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.7 | -1 | -1.2 | -0.2 | 0.5 | -0.1 |
-1 | 4.3 | -0.6 | 0.7 | 0.5 | 0.3 |
-1.2 | -0.6 | 4.7 | 0.1 | -0.7 | 0.4 |
-0.2 | 0.7 | 0.1 | 13.4 | 0.6 | 2 |
0.5 | 0.5 | -0.7 | 0.6 | 13 | 0.7 |
-0.1 | 0.3 | 0.4 | 2 | 0.7 | 11.3 |
Shear Modulus GV86 GPa |
Bulk Modulus KV126 GPa |
Shear Modulus GR84 GPa |
Bulk Modulus KR125 GPa |
Shear Modulus GVRH85 GPa |
Bulk Modulus KVRH125 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg6NbC (mp-1016630) | 0.6211 | 0.780 | 3 |
Li2BiAu (mp-1078700) | 0.5988 | 0.043 | 3 |
Na2BiAu (mp-1078709) | 0.6083 | 0.000 | 3 |
Hf8Ni21 (mp-27165) | 0.6077 | 0.041 | 2 |
Zr8Ni21 (mp-30260) | 0.6030 | 0.024 | 2 |
Mg6Si5 (mp-1073996) | 0.5324 | 0.218 | 2 |
Mg2Si (mp-1074780) | 0.5337 | 0.189 | 2 |
FeH4 (mp-1079939) | 0.6178 | 0.258 | 2 |
Nb (mp-1094120) | 0.6241 | 0.190 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Al |
Final Energy/Atom-5.4670 eV |
Corrected Energy-82.0043 eV
-82.0043 eV = -82.0043 eV (uncorrected energy)
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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)