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-0.526 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. |
Density2.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.197 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 218.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 303.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 314.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 134.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 262.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 314.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 218.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 218.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 218.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 253.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 262.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 202.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 262.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 291.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 125.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 314.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 125.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 262.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 262.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 314.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 218.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 135.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 209.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 291.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 262.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 218.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 209.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 303.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 291.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 202.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 303.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 291.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 262.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 303.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 253.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 303.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 262.0 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 209.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 303.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 253.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 134.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 151.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 -1> | 135.9 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 157.2 |
TeO2 (mp-2125) | <1 1 1> | <0 1 1> | 218.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 253.2 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 291.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 50.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 303.8 |
C (mp-66) | <1 0 0> | <0 1 0> | 314.4 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.11 | 0.00 | -0.01 |
0.00 | 3.62 | 0.00 |
-0.01 | 0.00 | 5.85 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.18 | 0.00 | 0.01 |
0.00 | 3.78 | 0.00 |
0.01 | 0.00 | 8.68 |
Polycrystalline dielectric constant
εpoly∞
5.53
|
Polycrystalline dielectric constant
εpoly
7.55
|
Refractive Index n2.35 |
Potentially ferroelectric?Unknown |
Explore more synthesis descriptions for materials of composition As2S3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As S |
Final Energy/Atom-4.4731 eV |
Corrected Energy-97.4240 eV
-97.4240 eV = -89.4625 eV (uncorrected energy) - 7.9615 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)