Final Magnetic Moment0.823 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.365 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density4.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs2AgF4 |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 125.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 334.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 141.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 313.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 285.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 271.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 211.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 211.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 313.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 281.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 146.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 104.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 230.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 355.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 269.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 313.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 355.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 285.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 334.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 313.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 313.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 334.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 355.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 292.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 201.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 209.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 211.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 104.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 95.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 285.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 194.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 292.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 292.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 281.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 281.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 281.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 83.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 104.6 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 1> | 141.0 |
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 |
---|---|---|---|
Nd2AlNO3 (mp-546679) | 0.5614 | 0.076 | 4 |
Eu2AlNO3 (mp-1025206) | 0.4661 | 0.121 | 4 |
Rb2Cr(BrCl)2 (mp-1025321) | 0.1938 | 0.000 | 4 |
Ce2AlNO3 (mp-1025275) | 0.4642 | 0.100 | 4 |
Pr2AlNO3 (mp-1025277) | 0.5527 | 0.071 | 4 |
PbF4 (mp-341) | 0.6712 | 0.000 | 2 |
SnF4 (mp-2706) | 0.7316 | 0.000 | 2 |
K4Br2O (mp-28627) | 0.0909 | 0.000 | 3 |
K2CoF4 (mp-557427) | 0.0896 | 0.079 | 3 |
Rb2CuCl4 (mp-974690) | 0.0614 | 0.021 | 3 |
Cs2MnCl4 (mp-1025252) | 0.0930 | 0.017 | 3 |
Ba2MnO4 (mp-769951) | 0.0638 | 0.024 | 3 |
SrLiLa3MnO8 (mp-779988) | 0.5840 | 0.015 | 5 |
Sr5La5Cu(NiO5)4 (mp-690554) | 0.4711 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points64 |
U Values-- |
PseudopotentialsVASP PAW: F Ag Cs_sv |
Final Energy/Atom-3.8253 eV |
Corrected Energy-26.7773 eV
-26.7773 eV = -26.7773 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)