Final Magnetic Moment5.887 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-0.448 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. |
Density5.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrAs + MnAs + 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.000 | 273.4 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.000 | 57.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.000 | 187.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.004 | 273.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.010 | 57.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.013 | 100.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.014 | 273.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.020 | 230.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.020 | 100.7 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 0.023 | 269.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.024 | 57.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.026 | 273.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.027 | 230.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.027 | 57.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.028 | 230.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.031 | 57.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.036 | 230.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.038 | 209.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.045 | 100.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.049 | 115.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.050 | 209.8 |
CaCO3 (mp-3953) | <1 0 1> | <1 1 1> | 0.053 | 269.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.060 | 149.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.063 | 215.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.063 | 230.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.064 | 265.9 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.069 | 265.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.069 | 273.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.071 | 209.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.075 | 230.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.079 | 215.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.081 | 115.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.083 | 172.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.085 | 187.1 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.086 | 259.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.087 | 299.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.090 | 269.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.092 | 115.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.093 | 115.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.095 | 215.9 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 0.095 | 273.4 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.097 | 215.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.098 | 133.0 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.100 | 230.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.103 | 115.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.105 | 72.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.107 | 43.2 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.107 | 215.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.114 | 329.6 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.114 | 230.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
95 | 28 | 34 | 15 | 0 | 0 |
28 | 95 | 34 | -15 | 0 | 0 |
34 | 34 | 108 | 0 | 0 | 0 |
15 | -15 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 15 |
0 | 0 | 0 | 0 | 15 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.2 | -4.3 | -3.1 | -7.9 | 0 | 0 |
-4.3 | 14.2 | -3.1 | 7.9 | 0 | 0 |
-3.1 | -3.1 | 11.2 | 0 | 0 | 0 |
-7.9 | 7.9 | 0 | 35.2 | 0 | 0 |
0 | 0 | 0 | 0 | 35.2 | -15.8 |
0 | 0 | 0 | 0 | -15.8 | 37 |
Shear Modulus GV34 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR54 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH54 GPa |
Elastic Anisotropy0.96 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(MnP)2 (mp-5589) | 0.2763 | 0.099 | 3 |
Eu(MnAs)2 (mp-20128) | 0.1466 | 0.059 | 3 |
Ca(MnAs)2 (mp-5498) | 0.2453 | 0.079 | 3 |
Ca(MnP)2 (mp-6953) | 0.1119 | 0.061 | 3 |
Sr(AlSi)2 (mp-6931) | 0.2714 | 0.000 | 3 |
Li8Mn(O2F)2 (mp-780086) | 0.7488 | 0.071 | 4 |
Li6Mn(FeO3)2 (mp-764386) | 0.6530 | 0.040 | 4 |
LiCaGaN2 (mp-570948) | 0.7295 | 0.000 | 4 |
LiFeCuS2 (mp-755288) | 0.5665 | 0.124 | 4 |
Bi2O3 (mp-1017552) | 0.6268 | 0.071 | 2 |
Pu2O3 (mp-21423) | 0.6801 | 0.091 | 2 |
Mg3Sb2 (mp-2646) | 0.6898 | 0.000 | 2 |
P2Rh (mp-15953) | 0.6922 | 0.000 | 2 |
Th3N4 (mp-467) | 0.6821 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Mn_pv As |
Final Energy/Atom-6.3145 eV |
Corrected Energy-31.5727 eV
-31.5727 eV = -31.5727 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)