Final Magnetic Moment0.001 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-1.089 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density5.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2Se + Sc2Se3 |
Band Gap0.728 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 MauguinP3m1 [164] |
Hall-P 3 2" |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.001 | 253.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.004 | 253.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 0.004 | 322.1 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.005 | 208.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.012 | 213.6 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 0.014 | 234.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.015 | 160.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.015 | 173.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.016 | 93.4 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.018 | 260.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 0.028 | 234.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.028 | 225.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.028 | 93.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.028 | 213.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.029 | 312.7 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 0.035 | 235.3 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.041 | 234.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.043 | 280.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.043 | 234.5 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.044 | 312.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.045 | 130.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.047 | 322.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.047 | 156.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.048 | 240.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.048 | 173.5 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.053 | 225.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.056 | 270.8 |
TiO2 (mp-390) | <0 0 1> | <1 1 1> | 0.058 | 188.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.059 | 78.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.064 | 130.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.064 | 93.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.066 | 280.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.074 | 160.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.075 | 156.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.079 | 173.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.079 | 225.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.079 | 312.7 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.083 | 53.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.084 | 200.2 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.085 | 106.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.086 | 270.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.089 | 213.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.090 | 280.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.090 | 270.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.095 | 208.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.095 | 120.1 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.110 | 213.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.110 | 173.5 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.111 | 182.4 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.111 | 213.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
99 | 44 | 44 | -3 | 0 | 0 |
44 | 99 | 44 | 3 | 0 | 0 |
44 | 44 | 99 | 0 | 0 | 0 |
-3 | 3 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | -3 |
0 | 0 | 0 | 0 | -3 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.1 | -4.5 | -4.3 | 5.2 | 0 | 0 |
-4.5 | 14.1 | -4.3 | -5.2 | 0 | 0 |
-4.3 | -4.3 | 13.9 | 0 | 0 | 0 |
5.2 | -5.2 | 0 | 86.6 | 0 | 0 |
0 | 0 | 0 | 0 | 86.6 | 10.3 |
0 | 0 | 0 | 0 | 10.3 | 37.3 |
Shear Modulus GV21 GPa |
Bulk Modulus KV62 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy1.07 |
Poisson's Ratio0.36 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
12.48 | -0.00 | 0.00 |
-0.00 | 12.48 | 0.00 |
0.00 | 0.00 | 11.80 |
Dielectric Tensor εij (total) |
||
---|---|---|
32.53 | -0.00 | 0.00 |
-0.00 | 32.53 | 0.00 |
0.00 | 0.00 | 18.99 |
Polycrystalline dielectric constant
εpoly∞
12.25
|
Polycrystalline dielectric constant
εpoly
28.02
|
Refractive Index n3.50 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiVS2 (mp-7543) | 0.1501 | 0.022 | 3 |
TlCdTe2 (mp-998919) | 0.1375 | 0.140 | 3 |
TlCdSe2 (mp-998946) | 0.1821 | 0.111 | 3 |
LiTiTe2 (mp-10189) | 0.1749 | 0.014 | 3 |
LiCrS2 (mp-4226) | 0.1328 | 0.000 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.4922 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5099 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5069 | 0.073 | 4 |
Li8MnCr3O12 (mp-766919) | 0.5521 | 0.112 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5055 | 0.107 | 4 |
ScTe (mp-10026) | 0.1752 | 0.000 | 2 |
RhN (mp-999263) | 0.1735 | 0.597 | 2 |
IrN (mp-1066162) | 0.1740 | 1.001 | 2 |
FeS (mp-849066) | 0.1720 | 0.316 | 2 |
MnBi (mp-22878) | 0.1738 | 0.449 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6423 | 0.005 | 5 |
Na (mp-999501) | 0.5471 | 0.116 | 1 |
Bi (mp-567379) | 0.5421 | 0.062 | 1 |
Bi (mp-23152) | 0.7233 | 0.000 | 1 |
Te (mp-570459) | 0.6347 | 0.044 | 1 |
Bi (mp-1096851) | 0.6987 | 0.099 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Ag Se |
Final Energy/Atom-5.1284 eV |
Corrected Energy-20.5136 eV
-20.5136 eV = -20.5136 eV (uncorrected energy)
|
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)