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 OrderingNM |
Formation Energy / Atom-0.908 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIn2S3 |
Band Gap0.521 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 345.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 345.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 269.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 192.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 269.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 250.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 192.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 269.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 269.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 192.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 192.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 269.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 230.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 307.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 269.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 269.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 153.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 269.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 38.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 38.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 269.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 307.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 269.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 269.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 192.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 307.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 192.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 115.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 192.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 115.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 307.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 269.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 192.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 115.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 153.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 269.1 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 119.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 269.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 192.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 269.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 250.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 269.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 192.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 307.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 307.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 192.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
113 | 72 | 67 | -4 | 0 | 0 |
72 | 113 | 67 | 4 | 0 | 0 |
67 | 67 | 125 | 0 | 0 | 0 |
-4 | 4 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | -4 |
0 | 0 | 0 | 0 | -4 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.9 | -8.1 | -4.7 | 4.1 | -0.0 | -0.0 |
-8.1 | 16.9 | -4.7 | -4.1 | 0.0 | -0.0 |
-4.7 | -4.7 | 13.0 | -0.0 | -0.0 | -0.0 |
4.1 | -4.1 | -0.0 | 39.1 | -0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | -0.0 | 39.1 | 8.3 |
-0.0 | 0.0 | -0.0 | -0.0 | 8.3 | 50.1 |
Shear Modulus GV24 GPa |
Bulk Modulus KV85 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR85 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy0.24 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMnF3 (mp-764337) | 0.1707 | 0.040 | 3 |
LiMgH3 (mp-23736) | 0.1382 | 0.009 | 3 |
ZrCoO3 (mp-761293) | 0.1431 | 0.097 | 3 |
NiSnO3 (mp-770398) | 0.0776 | 0.026 | 3 |
CoSnO3 (mp-761574) | 0.1547 | 0.036 | 3 |
Mg2VWO6 (mvc-5881) | 0.3422 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.3721 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.3862 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.2614 | 0.000 | 4 |
ScNi2SbO6 (mp-1078244) | 0.3606 | 0.000 | 4 |
Sc2O3 (mp-755313) | 0.0606 | 0.039 | 2 |
Yb3N2 (mp-864675) | 0.0628 | 0.000 | 2 |
Ca3N2 (mp-1047) | 0.0498 | 0.014 | 2 |
Fe2O3 (mp-714977) | 0.0795 | 0.000 | 2 |
Fe2O3 (mp-796253) | 0.0747 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6065 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7307 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6865 | 0.054 | 5 |
Explore more synthesis descriptions for materials of composition In2S3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d S |
Final Energy/Atom-4.0924 eV |
Corrected Energy-44.9044 eV
-44.9044 eV = -40.9237 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)
|
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)