Final Magnetic Moment17.083 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-0.387 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. |
Density7.19 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 208.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 168.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 281.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 56.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 254.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 89.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 190.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 56.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 337.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 281.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 148.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 168.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 56.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 281.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 190.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 127.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 190.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 63.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 89.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 267.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 190.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 56.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 190.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.6 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 254.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 356.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 190.8 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 238.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 267.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 168.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 237.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 281.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 159.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 326.9 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 254.6 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 238.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 84.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 148.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 190.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 148.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 267.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 148.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 59.4 |
BN (mp-984) | <1 0 1> | <1 0 1> | 317.9 |
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 |
---|---|---|---|
Ba5Pb3 (mp-622106) | 0.3335 | 0.015 | 2 |
Ca5Ge3 (mp-1884) | 0.3102 | 0.000 | 2 |
Ca5Si3 (mp-793) | 0.3643 | 0.000 | 2 |
Sr5Ge3 (mp-17757) | 0.3510 | 0.003 | 2 |
Sr5Sn3 (mp-17720) | 0.3565 | 0.003 | 2 |
Lu5SbPd2 (mp-15846) | 0.7207 | 0.000 | 3 |
Ho5Co2Bi (mp-570022) | 0.4836 | 0.000 | 3 |
V5SiB2 (mp-10126) | 0.2177 | 0.000 | 3 |
SiB2Mo5 (mp-4984) | 0.3545 | 0.000 | 3 |
Mn5B2P (mp-12633) | 0.1232 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points30 |
U Values-- |
PseudopotentialsVASP PAW: B P Fe_pv |
Final Energy/Atom-8.0207 eV |
Corrected Energy-128.3318 eV
-128.3318 eV = -128.3318 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)