Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-0.134 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density6.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2AgTe4 + 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 102.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 248.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 336.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 234.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 234.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 234.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 146.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 248.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 219.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 292.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 234.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 307.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 219.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 277.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 190.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 263.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 277.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 307.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 292.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 307.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 219.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 190.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 234.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 117.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 175.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 58.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 277.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 219.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 219.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 365.5 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 131.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 234.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 190.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 234.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 234.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 102.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 190.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 292.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 292.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 219.3 |
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 |
---|---|---|---|
CaLaGaO4 (mp-559969) | 0.6840 | 0.000 | 4 |
MgAlBO4 (mp-8376) | 0.6796 | 0.000 | 4 |
Li6V5SbO12 (mp-765677) | 0.6505 | 0.089 | 4 |
LiMn2O3F (mp-766794) | 0.6693 | 0.086 | 4 |
LiFe2OF3 (mp-778870) | 0.6518 | 0.043 | 4 |
IrN2 (mp-1009049) | 0.7188 | 0.781 | 2 |
OsN2 (mp-1018851) | 0.6996 | 0.643 | 2 |
ReN2 (mp-1019077) | 0.6886 | 0.046 | 2 |
TaN2 (mp-1019272) | 0.6793 | 0.438 | 2 |
TaN2 (mp-1008762) | 0.7108 | 0.447 | 2 |
CrCuSe2 (mp-7861) | 0.4112 | 0.247 | 3 |
NiAgTe2 (mp-976804) | 0.2355 | 0.116 | 3 |
CrAgSe2 (mp-3532) | 0.3880 | 0.000 | 3 |
CrCuS2 (mp-5862) | 0.4404 | 0.040 | 3 |
LiCoS2 (mp-757100) | 0.1324 | 0.058 | 3 |
Li4Mn2Fe3Cu3O16 (mp-775455) | 0.7390 | 0.066 | 5 |
Li4Ti3Fe3(CoO8)2 (mp-770327) | 0.7289 | 0.100 | 5 |
Li4V3Fe3(SbO8)2 (mp-775441) | 0.7326 | 0.015 | 5 |
Li4Ti3Cr3(CoO8)2 (mp-769725) | 0.7191 | 0.083 | 5 |
Li4Cr2Co3Sn3O16 (mp-775702) | 0.7315 | 0.072 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points72 |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Ag Te |
Final Energy/Atom-4.8226 eV |
Corrected Energy-19.2906 eV
-19.2906 eV = -19.2906 eV (uncorrected energy)
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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)