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-1.396 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.117 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. |
Density6.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaN |
Band Gap1.697 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <1 0 0> | <1 1 1> | 155.0 |
C (mp-48) | <1 0 1> | <1 1 0> | 119.2 |
C (mp-48) | <1 1 0> | <1 1 1> | 279.1 |
C (mp-48) | <1 1 1> | <1 1 1> | 279.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 341.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 297.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 252.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 151.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 202.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 185.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 214.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.7 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 208.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 130.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 185.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 219.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 185.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 158.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 156.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 219.1 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 95.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 99.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 297.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 138.8 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 134.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 50.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 67.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 99.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 33.7 |
MoS2 (mp-1434) | <1 0 1> | <1 1 1> | 217.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 79.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 185.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 260.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 238.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 47.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 338.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 178.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 252.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 130.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 151.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 217.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 78.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 99.2 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 93.0 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 286.3 |
C (mp-48) | <0 0 1> | <1 0 0> | 151.7 |
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 |
---|---|---|---|
LaCoAsO (mp-1079008) | 0.6182 | 0.183 | 4 |
LaNiAsO (mp-1079362) | 0.5153 | 0.607 | 4 |
SmCoAsO (mp-1091397) | 0.6045 | 0.271 | 4 |
LaNiPO (mp-1079685) | 0.5888 | 0.563 | 4 |
NdCoAsO (mp-1086665) | 0.5989 | 0.268 | 4 |
BaO (mp-7487) | 0.0845 | 0.132 | 2 |
SN (mp-1066821) | 0.5233 | 1.009 | 2 |
CdTe (mp-1492) | 0.5793 | 0.110 | 2 |
PrN (mp-999295) | 0.0924 | 0.269 | 2 |
ZnTe (mp-1071319) | 0.5894 | 0.152 | 2 |
Np (mp-7098) | 0.5541 | 0.079 | 1 |
Pu (mp-571261) | 0.5582 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La N |
Final Energy/Atom-7.8403 eV |
Corrected Energy-31.3613 eV
-31.3613 eV = -31.3613 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)