Final Magnetic Moment1.195 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-1.742 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.090 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. |
Density6.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn27Sb26 + Sm2SbO2 + 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 325.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 177.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 177.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 284.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 310.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 221.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 141.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 248.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 133.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 212.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 318.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 283.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 284.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 301.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 162.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 162.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 301.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 203.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 159.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 310.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.5 |
BN (mp-984) | <0 0 1> | <1 1 0> | 287.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 212.6 |
BN (mp-984) | <1 0 1> | <1 0 1> | 310.7 |
BN (mp-984) | <1 1 1> | <1 1 1> | 240.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 141.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 203.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 318.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 122.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 88.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 133.1 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 310.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 310.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 70.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 122.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 124.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 230.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 203.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 244.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 336.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 177.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 141.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 203.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 318.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
100 | 47 | 38 | 0 | 0 | 0 |
47 | 100 | 38 | 0 | 0 | 0 |
38 | 38 | 87 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.7 | -5 | -3.8 | 0 | 0 | 0 |
-5 | 13.7 | -3.8 | 0 | 0 | 0 |
-3.8 | -3.8 | 14.8 | 0 | 0 | 0 |
0 | 0 | 0 | 35.2 | 0 | 0 |
0 | 0 | 0 | 0 | 35.2 | 0 |
0 | 0 | 0 | 0 | 0 | 21.7 |
Shear Modulus GV32 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsMnAs (mp-505016) | 0.7085 | 0.012 | 3 |
HfSiTe (mp-13963) | 0.5726 | 0.000 | 3 |
ZrSiTe (mp-19917) | 0.6271 | 0.000 | 3 |
CsMnP (mp-1077378) | 0.7020 | 0.106 | 3 |
UCoP2 (mp-1091407) | 0.6698 | 0.057 | 3 |
CeMnSbO (mp-542723) | 0.1436 | 0.108 | 4 |
LaMnSbO (mp-18745) | 0.1415 | 0.043 | 4 |
NdMnSbO (mp-18755) | 0.0537 | 0.068 | 4 |
NdZnSbO (mp-12516) | 0.2069 | 0.000 | 4 |
CeZnSbO (mp-909296) | 0.2269 | 0.022 | 4 |
MnSe (mp-604910) | 0.4372 | 0.109 | 2 |
CuI (mp-22863) | 0.5268 | 0.013 | 2 |
UTe3 (mp-8357) | 0.5510 | 0.042 | 2 |
HfTe3 (mp-1025459) | 0.4856 | 0.027 | 2 |
UTe3 (mp-568948) | 0.5365 | 0.042 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.5049 | 0.161 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.4726 | 0.099 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.3994 | 0.208 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.4215 | 0.170 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.4228 | 0.154 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Sm_3 Mn_pv Sb O |
Final Energy/Atom-6.8880 eV |
Corrected Energy-60.1978 eV
Uncorrected energy = -55.1038 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -60.1978 eV
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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)