Final Magnetic Moment0.002 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 / Atom0.136 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.136 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. |
Density8.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn + Mn |
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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.000 | 44.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.001 | 44.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.001 | 44.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.001 | 305.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.002 | 50.9 |
InSb (mp-20012) | <1 1 1> | <1 1 0> | 0.003 | 152.7 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.003 | 144.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.003 | 144.0 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 0.007 | 152.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.008 | 50.9 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 0.010 | 170.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.014 | 220.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.017 | 152.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.017 | 305.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.018 | 180.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.022 | 220.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.030 | 176.0 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.037 | 201.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.037 | 152.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.037 | 352.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.041 | 216.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.041 | 352.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 0.041 | 254.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.043 | 72.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.053 | 220.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 0.055 | 284.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.060 | 108.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.060 | 152.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.061 | 352.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.064 | 88.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.085 | 352.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.085 | 180.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.096 | 176.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.104 | 203.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.106 | 220.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.107 | 216.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.107 | 108.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.112 | 108.0 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.130 | 252.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 1> | 0.130 | 269.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.132 | 44.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.133 | 88.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.134 | 220.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.137 | 352.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.147 | 252.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.152 | 359.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.161 | 220.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.178 | 252.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.179 | 323.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.181 | 176.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 30 | 30 | 0 | 0 | 0 |
30 | 141 | 15 | 0 | 0 | 0 |
30 | 15 | 141 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 7.4 | -0.5 | 0 | 0 | 0 |
-1.5 | -0.5 | 7.4 | 0 | 0 | 0 |
0 | 0 | 0 | 16.9 | 0 | 0 |
0 | 0 | 0 | 0 | 28.6 | 0 |
0 | 0 | 0 | 0 | 0 | 28.6 |
Shear Modulus GV49 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR64 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH64 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.1244 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.2460 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.2299 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.3019 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.2610 | 0.063 | 3 |
Ta2Si (mp-2783) | 0.0276 | 0.002 | 2 |
Zr2Ni (mp-328) | 0.0661 | 0.000 | 2 |
Th2Ge (mp-16370) | 0.0245 | 0.004 | 2 |
Hf2Ni (mp-861) | 0.0262 | 0.005 | 2 |
MnSn2 (mp-20086) | 0.0447 | 0.136 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Sn_d |
Final Energy/Atom-5.5791 eV |
Corrected Energy-33.4745 eV
-33.4745 eV = -33.4745 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)