Final Magnetic Moment0.004 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 / Atom0.224 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.359 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. |
Density7.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeTe2 + Ag |
Band Gap0.000 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 221.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 221.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 223.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 262.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 221.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 229.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 312.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 262.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 262.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 131.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 262.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 92.1 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 166.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 262.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 262.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 294.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 223.4 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 221.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 221.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 277.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 312.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 221.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 92.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 178.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 223.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 92.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 223.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 262.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 204.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 163.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 44.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 223.4 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 221.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 262.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 229.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 178.7 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 221.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 360.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 276.4 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 97.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 221.6 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 204.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 223.4 |
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 |
---|---|---|---|
Y6Te2Pd (mp-642293) | 0.7390 | 0.000 | 3 |
Ti(VTe2)2 (mp-1025282) | 0.7070 | 0.138 | 3 |
Hf2N2O (mp-752754) | 0.6769 | 0.107 | 3 |
La2Fe2S5 (mp-2995) | 0.7314 | 0.300 | 3 |
U2PbSe5 (mp-616821) | 0.7450 | 0.015 | 3 |
In2O3 (mp-644741) | 0.7478 | 0.244 | 2 |
Mg2Si3 (mp-1073166) | 0.7468 | 0.210 | 2 |
MgSi2 (mp-1073495) | 0.7143 | 0.193 | 2 |
MgSi2 (mp-1073604) | 0.6855 | 0.149 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Ag Te |
Final Energy/Atom-4.1735 eV |
Corrected Energy-66.7763 eV
-66.7763 eV = -66.7763 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)