Final Magnetic Moment0.997 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-2.515 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. |
Density3.33 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 304.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 263.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 240.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 240.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 288.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 298.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 317.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 223.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 288.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 136.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 304.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 304.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 263.7 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 86.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 240.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 304.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 329.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 325.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 272.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 290.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 290.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 136.1 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 173.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 240.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 242.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 243.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 339.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 329.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 145.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 136.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 243.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 317.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 193.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 317.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 242.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 317.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 317.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 226.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 329.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 325.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 288.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 192.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 181.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 240.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 131.8 |
Al (mp-134) | <1 1 1> | <0 1 1> | 329.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 240.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 288.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 226.8 |
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 |
---|---|---|---|
LiFeF4 (mp-776803) | 0.4430 | 0.068 | 3 |
CeZr7O16 (mp-752503) | 0.4150 | 0.024 | 3 |
LiVF4 (mp-779190) | 0.4108 | 0.146 | 3 |
CeZr11O24 (mp-752706) | 0.4104 | 0.017 | 3 |
Zr15VO32 (mp-765884) | 0.4494 | 0.015 | 3 |
Li3NbOF6 (mp-769384) | 0.7479 | 0.046 | 4 |
ZrO2 (mp-2858) | 0.5271 | 0.000 | 2 |
EuI2 (mp-23305) | 0.4881 | 0.013 | 2 |
HfO2 (mp-352) | 0.4992 | 0.000 | 2 |
SrI2 (mp-568284) | 0.5033 | 0.000 | 2 |
CeSe2 (mp-1080297) | 0.5120 | 0.047 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Gd Cl |
Final Energy/Atom-5.9154 eV |
Corrected Energy-75.8968 eV
Uncorrected energy = -70.9848 eV
Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV
Corrected energy = -75.8968 eV
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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)