Final Magnetic Moment4.000 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-3.008 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.779 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/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 206.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 259.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 122.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 259.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 244.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 172.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 329.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 221.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 288.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 172.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 206.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 305.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 221.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 221.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 329.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 183.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 206.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 183.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 61.0 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 305.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 305.2 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 86.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 294.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 329.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 294.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 206.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 288.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 206.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 329.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 206.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 244.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 288.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.2 |
BN (mp-984) | <1 1 1> | <1 0 1> | 294.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 123.7 |
BN (mp-984) | <1 1 0> | <1 0 1> | 294.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 259.0 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 259.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 82.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 294.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 147.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 183.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 329.9 |
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 |
---|---|---|---|
Cs3TbF6 (mp-696965) | 0.3442 | 0.000 | 3 |
Li6Br3N (mp-27508) | 0.3070 | 0.070 | 3 |
TiTl3F6 (mp-15635) | 0.3151 | 0.095 | 3 |
V(NF2)3 (mp-1078732) | 0.3131 | 1.442 | 3 |
K3AlF6 (mp-1095079) | 0.3110 | 0.000 | 3 |
Rb2InGaF6 (mp-989566) | 0.3074 | 0.000 | 4 |
Cs2KNiF6 (mp-557958) | 0.3072 | 0.001 | 4 |
K2NaAlH6 (mp-24412) | 0.2716 | 0.000 | 4 |
KRb2CoF6 (mp-566581) | 0.3072 | 0.000 | 4 |
Cs2KMnF6 (mp-628821) | 0.0263 | 0.000 | 4 |
Cs2KZrOF5 (mp-40143) | 0.3976 | 0.000 | 5 |
KRb2ZrOF5 (mp-39542) | 0.3948 | 0.020 | 5 |
KZrTl2OF5 (mp-40204) | 0.4210 | 0.058 | 5 |
Cs2RbZrOF5 (mp-42022) | 0.3859 | 0.006 | 5 |
Cs2ZrTlOF5 (mp-42227) | 0.4173 | 0.017 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.7248 | 0.057 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Cs_sv K_sv Mn_pv F |
Final Energy/Atom-4.8987 eV |
Corrected Energy-50.6678 eV
-50.6678 eV = -48.9869 eV (uncorrected energy) - 1.6809 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)