Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-0.883 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. |
Density4.30 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Group3m |
Crystal Systemcubic |
Topological ClassificationSM*
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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] |
---|---|---|---|---|
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.000 | 45.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.001 | 181.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.001 | 181.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.002 | 111.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.004 | 236.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.005 | 26.3 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.005 | 37.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.005 | 45.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.006 | 210.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.006 | 297.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.008 | 111.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.008 | 131.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.009 | 52.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.011 | 210.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.012 | 136.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.012 | 131.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.013 | 74.3 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 0.016 | 227.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.016 | 131.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.021 | 131.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.021 | 148.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.028 | 185.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.028 | 111.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.031 | 183.8 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.034 | 297.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.035 | 131.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.035 | 105.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.035 | 288.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.035 | 181.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.036 | 148.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.037 | 262.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.043 | 131.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 0.043 | 318.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.044 | 45.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.044 | 74.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.044 | 259.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.052 | 131.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.053 | 236.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.053 | 334.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.057 | 236.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.058 | 334.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.059 | 131.3 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.066 | 181.9 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.067 | 181.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.068 | 148.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.077 | 157.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.082 | 318.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.084 | 236.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.084 | 131.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.085 | 272.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 29 | 29 | 0 | 0 | 0 |
29 | 109 | 29 | 0 | 0 | 0 |
29 | 29 | 109 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.4 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 10.4 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 10.4 | 0 | 0 | 0 |
0 | 0 | 0 | 25.6 | 0 | 0 |
0 | 0 | 0 | 0 | 25.6 | 0 |
0 | 0 | 0 | 0 | 0 | 25.6 |
Shear Modulus GV39 GPa |
Bulk Modulus KV56 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR56 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.037 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
SmTe (mp-342) | 0.0000 | 0.000 | 2 |
PuSb (mp-2566) | 0.0000 | 0.000 | 2 |
ErSe (mp-2491) | 0.0000 | 0.000 | 2 |
PuC (mp-280) | 0.0000 | 0.117 | 2 |
HgTe (mp-1811) | 0.0000 | 0.150 | 2 |
As (mp-10) | 0.0000 | 0.112 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.400 | 1 |
C (mp-998866) | 0.0000 | 2.755 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Explore more synthesis descriptions for materials of composition MnS.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv S |
Final Energy/Atom-7.2000 eV |
Corrected Energy-30.1271 eV
-30.1271 eV = -28.8001 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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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)