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-1.163 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density7.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHoAgSe2 |
Band Gap0.713 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 293.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 260.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 94.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 293.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 162.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 162.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 205.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 195.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 293.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 260.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 207.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 284.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 207.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 94.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 138.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 162.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 293.0 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 207.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 94.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 69.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 227.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 325.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 229.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 260.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 32.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 69.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 227.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 284.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 260.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 162.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 189.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 97.7 |
BN (mp-984) | <1 1 1> | <1 1 1> | 234.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 325.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 32.6 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 69.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 284.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 32.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 69.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 69.0 |
TeO2 (mp-2125) | <1 1 0> | <1 1 -1> | 97.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 293.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 284.6 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 207.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YAgSe2 (mp-676284) | 0.0710 | 0.041 | 3 |
NaLaS2 (mp-675230) | 0.0838 | 0.002 | 3 |
NaPrS2 (mp-675199) | 0.0916 | 0.009 | 3 |
NaCeS2 (mp-36536) | 0.1015 | 0.025 | 3 |
ErAgSe2 (mp-33882) | 0.0889 | 0.040 | 3 |
Li2VFeO4 (mp-868647) | 0.1646 | 0.112 | 4 |
Li2MnFeO4 (mp-775105) | 0.1212 | 0.023 | 4 |
Li2FeNiO4 (mp-765813) | 0.1349 | 0.004 | 4 |
Te2Au (mp-1662) | 0.4704 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.4754 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.2906 | 0.009 | 2 |
AgBr (mp-570301) | 0.4864 | 0.042 | 2 |
Sb2Te3 (mp-1080789) | 0.4165 | 0.128 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6281 | 0.005 | 5 |
Hg (mp-982872) | 0.5959 | 0.020 | 1 |
Sb (mp-632286) | 0.5378 | 0.059 | 1 |
Te (mp-570459) | 0.5542 | 0.044 | 1 |
Te (mp-10654) | 0.6287 | 0.047 | 1 |
Te (mp-105) | 0.4925 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Ag Se |
Final Energy/Atom-4.7650 eV |
Corrected Energy-38.1204 eV
-38.1204 eV = -38.1204 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)