Final Magnetic Moment4.885 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-0.802 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density3.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnS |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.000 | 153.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.001 | 153.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.001 | 259.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.002 | 173.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.002 | 212.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.002 | 153.1 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.003 | 303.1 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.003 | 173.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.004 | 61.2 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.004 | 159.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.010 | 61.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.010 | 214.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.011 | 244.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.011 | 212.1 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.012 | 212.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.012 | 244.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.012 | 86.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.013 | 214.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.014 | 153.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.014 | 30.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.015 | 159.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.015 | 43.3 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.016 | 53.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.024 | 303.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.029 | 153.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.030 | 61.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.031 | 346.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.032 | 86.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.033 | 275.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.036 | 30.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.036 | 159.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.038 | 43.3 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.039 | 53.0 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.040 | 159.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.042 | 30.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.044 | 303.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.045 | 153.1 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.046 | 212.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.049 | 214.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.051 | 214.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.053 | 86.6 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.054 | 159.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.062 | 30.6 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.063 | 129.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.066 | 214.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.067 | 214.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.067 | 214.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.068 | 153.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.069 | 259.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.071 | 153.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
67 | 51 | 51 | 0 | 0 | 0 |
51 | 67 | 51 | 0 | 0 | 0 |
51 | 51 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
44.3 | -19.2 | -19.2 | 0 | 0 | 0 |
-19.2 | 44.3 | -19.2 | 0 | 0 | 0 |
-19.2 | -19.2 | 44.3 | 0 | 0 | 0 |
0 | 0 | 0 | 43.4 | 0 | 0 |
0 | 0 | 0 | 0 | 43.4 | 0 |
0 | 0 | 0 | 0 | 0 | 43.4 |
Shear Modulus GV17 GPa |
Bulk Modulus KV56 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR56 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy1.52 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
GdO (mp-7870) | 0.0000 | 0.211 | 2 |
BeS (mp-422) | 0.0000 | 0.000 | 2 |
BN (mp-1639) | 0.0000 | 0.077 | 2 |
CdSe (mp-2691) | 0.0000 | 0.000 | 2 |
CuF (mp-10634) | 0.0000 | 0.342 | 2 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 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-7.1191 eV |
Corrected Energy-14.7412 eV
Uncorrected energy = -14.2382 eV
Composition-based energy adjustment (-0.503 eV/atom x 1.0 atoms) = -0.5030 eV
Corrected energy = -14.7412 eV
|
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)