Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.420 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiO2 + LiCuO2 |
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 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 273.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 249.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 233.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 189.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 238.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 193.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 255.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 48.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 238.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 83.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 136.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 337.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 199.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 189.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 307.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 299.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 283.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 265.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 303.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 96.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 227.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 48.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 238.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 238.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 170.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 216.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 255.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 316.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 216.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 303.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 265.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 16.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 193.0 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 204.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 153.2 |
BN (mp-984) | <1 0 1> | <1 0 1> | 227.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 337.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 189.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 1> | 255.3 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 1> | 265.8 |
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 |
---|---|---|---|
NaAsSe2 (mp-34663) | 0.1342 | 0.115 | 3 |
KBiSe2 (mp-36539) | 0.1307 | 0.054 | 3 |
Ba2NF (mp-676643) | 0.1306 | 0.054 | 3 |
LiNiO2 (mp-770635) | 0.1457 | 0.015 | 3 |
TlBiS2 (mp-36946) | 0.0773 | 0.120 | 3 |
Li2MnCuO4 (mp-775241) | 0.1367 | 0.071 | 4 |
Li2MnFeO4 (mp-775105) | 0.1442 | 0.023 | 4 |
Li2CoCuO4 (mp-775052) | 0.1190 | 0.090 | 4 |
Li2NiSnO4 (mp-773418) | 0.1484 | 0.013 | 4 |
Li2FeNiO4 (mp-765813) | 0.1225 | 0.004 | 4 |
Te2Au (mp-1662) | 0.4644 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3781 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4021 | 0.009 | 2 |
Sb2Te3 (mp-1080789) | 0.5235 | 0.128 | 2 |
Te2Au (mp-567525) | 0.4374 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5575 | 0.005 | 5 |
Sb (mp-632286) | 0.5669 | 0.059 | 1 |
Bi (mp-567379) | 0.6816 | 0.062 | 1 |
Bi (mp-23152) | 0.7313 | 0.000 | 1 |
Te (mp-570459) | 0.5403 | 0.044 | 1 |
Te (mp-105) | 0.6209 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cu_pv Ni_pv O |
Final Energy/Atom-4.9844 eV |
Corrected Energy-89.6960 eV
-89.6960 eV = -79.7497 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 4.3280 eV (MP Advanced Correction)
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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)