Final Magnetic Moment0.966 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.559 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2CuF4 |
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/mcm [140] |
Hall-I 4 2c |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 243.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 313.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 208.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 278.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 313.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 313.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 278.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 156.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 139.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 174.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 313.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 243.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 243.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 174.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 243.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 174.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 278.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 174.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 174.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 243.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 313.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 313.3 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 243.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 313.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 348.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 243.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 278.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 313.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 208.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 156.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 139.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 174.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 174.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 69.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 34.8 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 152.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 243.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 156.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 174.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 243.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 313.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 348.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 139.3 |
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 |
---|---|---|---|
K2CuF4 (mp-8388) | 0.2691 | 0.000 | 3 |
Rb2CrCl4 (mp-674159) | 0.2502 | 0.000 | 3 |
Sr2RuO4 (mp-1078075) | 0.2957 | 0.000 | 3 |
K2CuF4 (mp-560350) | 0.2368 | 0.000 | 3 |
K2CuF4 (mp-2865) | 0.2737 | 0.000 | 3 |
Ce2AlNO3 (mp-1025275) | 0.3984 | 0.102 | 4 |
Eu2AlNO3 (mp-1025206) | 0.3372 | 0.121 | 4 |
LiLa4MnO8 (mp-770950) | 0.4997 | 0.069 | 4 |
Rb2Cr(BrCl)2 (mp-1025321) | 0.4240 | 0.006 | 4 |
LiLa4NiO8 (mp-19445) | 0.5060 | 0.011 | 4 |
Sr2La6TiCu3O16 (mp-684769) | 0.4797 | 0.063 | 5 |
SrLiLa3MnO8 (mp-767057) | 0.4262 | 0.019 | 5 |
SrLiLa3MnO8 (mp-779988) | 0.3147 | 0.025 | 5 |
SrLi4La15(CoO8)4 (mp-767969) | 0.4696 | 0.019 | 5 |
Sr5La5Cu(NiO5)4 (mp-690554) | 0.3221 | 0.044 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cu_pv F |
Final Energy/Atom-4.2732 eV |
Corrected Energy-127.0419 eV
Uncorrected energy = -119.6499 eV
Composition-based energy adjustment (-0.462 eV/atom x 16.0 atoms) = -7.3920 eV
Corrected energy = -127.0419 eV
|
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)