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-0.873 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density7.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTmAgTe2 |
Band Gap0.691 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 ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 151.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 114.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 212.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 114.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 114.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 212.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 105.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 65.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 16.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 146.9 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 261.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 195.9 |
Au (mp-81) | <1 1 0> | <1 0 1> | 172.5 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 212.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 195.9 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 261.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 244.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 261.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 172.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 195.9 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 310.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 212.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 172.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 114.3 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 212.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 114.3 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 334.3 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 114.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 195.9 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 157.9 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 146.9 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 330.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 244.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 157.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 334.3 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 65.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.3 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 310.2 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 228.6 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 310.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 65.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 114.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 172.5 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 121.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 210.5 |
InSb (mp-20012) | <1 0 0> | <1 1 1> | 220.4 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 220.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
76 | 34 | 35 | 0 | 0 | 0 |
34 | 76 | 35 | -0 | 0 | 0 |
35 | 35 | 78 | 0 | 0 | 0 |
0 | -0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.2 | -5.5 | -5.7 | 0 | 0 | 0 |
-5.5 | 18.2 | -5.7 | 0 | 0 | 0 |
-5.7 | -5.7 | 17.9 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | -0.1 |
0 | 0 | 0 | 0 | -0.1 | 47.5 |
Shear Modulus GV19 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR49 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH49 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiTiTe2 (mp-10189) | 0.4140 | 0.014 | 3 |
ScAgSe2 (mp-12908) | 0.3004 | 0.002 | 3 |
LiCrS2 (mp-4226) | 0.3888 | 0.000 | 3 |
LiSnS2 (mp-27683) | 0.4086 | 0.098 | 3 |
GdAgSe2 (mp-1097028) | 0.0790 | 0.012 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.6558 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.6675 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.6717 | 0.073 | 4 |
Li8MnCr3O12 (mp-766919) | 0.6963 | 0.112 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.6625 | 0.107 | 4 |
CrSe (mp-2189) | 0.0604 | 0.137 | 2 |
MgTe (mp-1017510) | 0.0336 | 0.048 | 2 |
MnP (mp-999516) | 0.0246 | 0.158 | 2 |
HW (mp-1007761) | 0.0317 | 0.081 | 2 |
NiAs (mp-2347) | 0.0291 | 0.344 | 2 |
Bi (mp-567379) | 0.6508 | 0.062 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Ag Te |
Final Energy/Atom-4.2715 eV |
Corrected Energy-17.0860 eV
-17.0860 eV = -17.0860 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)