Final Magnetic Moment10.141 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-0.345 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density6.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3Si + MnSi |
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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
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] |
---|---|---|---|---|
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.001 | 288.7 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.005 | 132.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.005 | 132.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.005 | 165.0 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.007 | 330.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.008 | 165.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.010 | 288.7 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.015 | 231.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.017 | 288.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.023 | 286.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.023 | 132.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.024 | 165.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.041 | 123.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.042 | 123.7 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.045 | 282.5 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 1> | 0.048 | 211.5 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 0.053 | 70.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.055 | 206.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.058 | 288.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.070 | 264.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 1> | 0.071 | 282.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.071 | 165.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.077 | 206.2 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.079 | 286.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.093 | 231.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.093 | 123.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.098 | 286.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.102 | 231.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.106 | 264.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.124 | 317.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 1> | 0.127 | 282.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.128 | 206.2 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.134 | 264.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.137 | 132.4 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.140 | 297.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.148 | 364.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.153 | 132.4 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.154 | 264.4 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.162 | 264.7 |
Au (mp-81) | <1 0 0> | <1 1 1> | 0.163 | 70.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.164 | 211.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.165 | 206.2 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 0.168 | 231.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.170 | 123.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.173 | 158.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.173 | 264.7 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.177 | 264.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.182 | 231.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.191 | 330.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.199 | 123.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
228 | 193 | 46 | 0 | 0 | 0 |
193 | 228 | 46 | 0 | 0 | 0 |
46 | 46 | 311 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.7 | -13.2 | -0.4 | 0 | 0 | 0 |
-13.2 | 15.7 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 16.1 | 0 | 0 |
0 | 0 | 0 | 0 | 16.1 | 0 |
0 | 0 | 0 | 0 | 0 | 57.9 |
Shear Modulus GV60 GPa |
Bulk Modulus KV149 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR148 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH148 GPa |
Elastic Anisotropy4.36 |
Poisson's Ratio0.36 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Si |
Final Energy/Atom-8.1047 eV |
Corrected Energy-129.6751 eV
-129.6751 eV = -129.6751 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)