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-2.949 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.083 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/m [87] |
Hall-I 4 |
Point Group4/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 177.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 125.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 314.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 284.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 219.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 293.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 319.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 284.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 146.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 319.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 155.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 219.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 259.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 219.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 142.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 155.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 207.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 219.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 251.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 284.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 284.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 207.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 244.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 177.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 293.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 314.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 284.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 207.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 219.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 293.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 314.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 177.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 162.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 188.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 125.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 177.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 293.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 319.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 219.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 188.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 314.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 259.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 244.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 248.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 293.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 142.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 207.3 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.45 | -0.00 | 0.02 |
-0.00 | 2.50 | -0.00 |
0.02 | -0.00 | 2.45 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.83 | -0.00 | 0.06 |
-0.00 | 11.19 | -0.00 |
0.06 | -0.00 | 9.83 |
Polycrystalline dielectric constant
εpoly∞
2.46
|
Polycrystalline dielectric constant
εpoly
10.29
|
Refractive Index n1.57 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KCuF3 (mp-1079287) | 0.2799 | 0.000 | 3 |
CsAgF3 (mp-561920) | 0.2755 | 0.000 | 3 |
MnNF3 (mp-1078939) | 0.2100 | 1.042 | 3 |
KCuF3 (mp-1080828) | 0.2752 | 0.001 | 3 |
KCuF3 (mp-669347) | 0.2732 | 0.000 | 3 |
Ba3Nb2CoO9 (mp-561599) | 0.2586 | 0.002 | 4 |
Rb2NaMnF6 (mp-558050) | 0.2559 | 0.000 | 4 |
K2NaMnF6 (mp-1079339) | 0.2477 | 0.113 | 4 |
Sr2MnSbO6 (mp-557296) | 0.2707 | 0.020 | 4 |
Rb2NaMnF6 (mp-631229) | 0.2644 | 0.000 | 4 |
Mn4N (mp-637576) | 0.5934 | 1.992 | 2 |
Fe2O3 (mp-1068212) | 0.5837 | 0.860 | 2 |
Fe4P (mp-20885) | 0.5968 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.5970 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.5970 | 0.067 | 2 |
Ba16Tb8Nb5(SnO16)3 (mp-677468) | 0.3477 | 0.012 | 5 |
Sr2Ca2Fe(CoO4)3 (mp-1099605) | 0.2903 | 0.233 | 5 |
Sr5Ca3Fe2(CoO4)6 (mp-1076260) | 0.3323 | 0.228 | 5 |
Ba2Sr6Co5(CuO8)3 (mp-1076429) | 0.2684 | 0.175 | 5 |
Sr4Ca4Fe3Co5O24 (mp-1076674) | 0.3265 | 0.036 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.5162 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: K_sv Cr_pv F |
Final Energy/Atom-5.5514 eV |
Corrected Energy-62.2844 eV
Uncorrected energy = -55.5144 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -62.2844 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)