Final Magnetic Moment0.003 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-0.904 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density4.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnS2 |
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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 106.8 |
C (mp-48) | <1 0 0> | <1 1 0> | 95.0 |
C (mp-48) | <1 0 1> | <0 1 1> | 118.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 137.3 |
C (mp-48) | <1 1 1> | <0 0 1> | 228.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 158.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 72.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 158.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 120.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 122.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 108.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 213.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 126.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 54.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 118.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 90.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 122.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 228.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 45.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 228.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 120.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 338.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 54.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 104.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 95.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 307.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 120.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 167.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 31.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 90.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 54.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 45.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 221.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 312.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 211.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 271.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 167.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 228.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 45.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 228.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 31.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 45.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 54.3 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 285.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 289.8 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 307.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 90.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 228.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 228.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
233 | 25 | 73 | 0 | 0 | 0 |
25 | 394 | 35 | 0 | 0 | 0 |
73 | 35 | 173 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 129 | 0 |
0 | 0 | 0 | 0 | 0 | 128 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5 | -0.1 | -2.1 | 0 | 0 | 0 |
-0.1 | 2.6 | -0.5 | 0 | 0 | 0 |
-2.1 | -0.5 | 6.8 | 0 | 0 | 0 |
0 | 0 | 0 | 11.4 | 0 | 0 |
0 | 0 | 0 | 0 | 7.8 | 0 |
0 | 0 | 0 | 0 | 0 | 7.8 |
Shear Modulus GV113 GPa |
Bulk Modulus KV118 GPa |
Shear Modulus GR101 GPa |
Bulk Modulus KR112 GPa |
Shear Modulus GVRH107 GPa |
Bulk Modulus KVRH115 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.14 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoSbS (mp-4962) | 0.4026 | 0.010 | 3 |
CoAsSe (mp-505511) | 0.3307 | 0.000 | 3 |
CoAsS (mp-553946) | 0.3054 | 0.000 | 3 |
CoPSe (mp-10368) | 0.3879 | 0.000 | 3 |
CoAsS (mp-3699) | 0.4213 | 0.201 | 3 |
Li2Co3BiO8 (mp-770594) | 0.4415 | 0.000 | 4 |
Li2MgMn3O8 (mp-771629) | 0.4475 | 0.019 | 4 |
Li2Cr3SnO8 (mp-770200) | 0.4476 | 0.032 | 4 |
LiCrSiO4 (mp-765908) | 0.4361 | 0.054 | 4 |
Li2Ni3SnO8 (mp-775515) | 0.4320 | 0.044 | 4 |
CoSe2 (mp-20862) | 0.2961 | 0.000 | 2 |
NiSe2 (mp-1071078) | 0.2771 | 0.000 | 2 |
CuSe2 (mp-2000) | 0.2682 | 0.000 | 2 |
NiAs2 (mp-19814) | 0.2441 | 0.002 | 2 |
FeS2 (mp-1522) | 0.2802 | 0.000 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.6206 | 0.096 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.6024 | 0.881 | 5 |
Li4Fe3Co2Ni3O16 (mp-766922) | 0.6086 | 0.283 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.5948 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.6209 | 5.876 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv S |
Final Energy/Atom-6.2736 eV |
Corrected Energy-40.2953 eV
-40.2953 eV = -37.6414 eV (uncorrected energy) - 2.6538 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)