Final Magnetic Moment1.001 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-0.469 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. |
Density5.97 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
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] |
---|---|---|---|---|
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.000 | 57.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.000 | 40.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 102.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.005 | 106.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.007 | 81.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.009 | 231.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.010 | 163.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.010 | 260.3 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.016 | 35.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.017 | 35.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.020 | 265.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.021 | 141.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.031 | 231.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.035 | 306.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.038 | 141.7 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.041 | 184.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.042 | 260.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.042 | 81.8 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.044 | 106.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.044 | 86.8 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.047 | 247.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.058 | 163.6 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.059 | 86.8 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.066 | 247.9 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.068 | 35.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.085 | 106.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.089 | 163.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.098 | 245.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.103 | 347.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.103 | 245.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.105 | 163.6 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 0.113 | 202.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 0.120 | 231.3 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.122 | 86.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.127 | 306.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.128 | 163.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.128 | 306.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.129 | 35.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.133 | 141.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.135 | 115.7 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.151 | 141.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.167 | 318.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.174 | 106.3 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.177 | 224.9 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.190 | 106.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.193 | 106.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.194 | 202.4 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.203 | 368.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.206 | 106.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.208 | 265.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
399 | 115 | 115 | 0 | 0 | 0 |
115 | 399 | 115 | 0 | 0 | 0 |
115 | 115 | 399 | 0 | 0 | 0 |
0 | 0 | 0 | 141 | 0 | 0 |
0 | 0 | 0 | 0 | 141 | 0 |
0 | 0 | 0 | 0 | 0 | 141 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 2.9 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 7.1 | 0 | 0 |
0 | 0 | 0 | 0 | 7.1 | 0 |
0 | 0 | 0 | 0 | 0 | 7.1 |
Shear Modulus GV141 GPa |
Bulk Modulus KV210 GPa |
Shear Modulus GR141 GPa |
Bulk Modulus KR210 GPa |
Shear Modulus GVRH141 GPa |
Bulk Modulus KVRH210 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrSi (mp-7576) | 0.0680 | 0.070 | 2 |
CrGe (mp-20861) | 0.0263 | 0.090 | 2 |
MnSi (mp-1431) | 0.0083 | 0.000 | 2 |
SiTc (mp-1079910) | 0.0432 | 0.000 | 2 |
MnGe (mp-1078464) | 0.0741 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Si |
Final Energy/Atom-7.7624 eV |
Corrected Energy-62.0990 eV
-62.0990 eV = -62.0990 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)