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 OrderingUnknown |
Formation Energy / Atom-0.155 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinI4m2 [119] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 157.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 262.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 262.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 315.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 262.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 176.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 176.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 210.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 262.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 262.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 262.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 210.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 249.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 262.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 262.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 176.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 135.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 210.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 210.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 262.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 176.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 262.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 157.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 210.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 262.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 176.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 262.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 210.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 157.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 262.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 105.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 315.4 |
C (mp-66) | <1 1 1> | <1 1 0> | 176.1 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 262.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 105.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 176.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 262.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 262.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 262.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 262.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 157.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 157.7 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 262.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 262.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 52.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 315.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 262.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 315.4 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 262.9 |
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 |
---|---|---|---|
KNb(AgSe2)2 (mp-567177) | 0.6587 | 0.000 | 4 |
KTa(AgSe2)2 (mp-571288) | 0.6598 | 0.000 | 4 |
Ba2Li3TaN4 (mp-573677) | 0.6677 | 0.000 | 4 |
Ba2Li3NbN4 (mp-567658) | 0.6508 | 0.006 | 4 |
EuLiPSe4 (mp-777825) | 0.6566 | 0.042 | 4 |
CsGa3 (mp-574338) | 0.1362 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.7353 | 0.010 | 2 |
KGa3 (mp-181) | 0.0898 | 0.000 | 2 |
VCl4 (mp-570763) | 0.7298 | 0.000 | 2 |
RbGa3 (mp-31493) | 0.0865 | 0.000 | 2 |
Na2SnAs2 (mp-574684) | 0.6634 | 0.000 | 3 |
NaBeO2 (mp-753443) | 0.6385 | 0.009 | 3 |
U2Co3Si5 (mp-21178) | 0.6518 | 0.000 | 3 |
SnPSe3 (mp-5706) | 0.6728 | 0.003 | 3 |
Ca2SiO4 (mp-676278) | 0.6851 | 0.177 | 3 |
Si (mp-676011) | 0.6545 | 0.436 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv In_d |
Final Energy/Atom-2.4102 eV |
Corrected Energy-28.9227 eV
-28.9227 eV = -28.9227 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)