Final Magnetic Moment1.609 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-0.342 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. |
Density15.22 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/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 60.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 302.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 157.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 290.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 217.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 193.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 135.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 173.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 266.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 304.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 108.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 193.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 173.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 326.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 157.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 278.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 181.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 181.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 290.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 157.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 217.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 326.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 157.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 290.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 302.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 302.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 157.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 61.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 266.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 184.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 266.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 157.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 326.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 253.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 86.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 304.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 260.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 157.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 217.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 145.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 43.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 108.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 169.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 108.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 184.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 130.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
260 | 167 | 138 | 0 | 0 | 0 |
167 | 260 | 138 | 0 | 0 | 0 |
138 | 138 | 357 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 84 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7 | -3.8 | -1.2 | 0 | 0 | 0 |
-3.8 | 7 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 3.7 | 0 | 0 | 0 |
0 | 0 | 0 | 33.4 | 0 | 0 |
0 | 0 | 0 | 0 | 33.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.9 |
Shear Modulus GV58 GPa |
Bulk Modulus KV196 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR194 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH195 GPa |
Elastic Anisotropy1.38 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U2OsC2 (mp-1069004) | 0.0304 | 0.000 | 3 |
U2RuC2 (mp-1069160) | 0.0747 | 0.000 | 3 |
U2PtC2 (mp-1068685) | 0.1042 | 0.000 | 3 |
U2IrC2 (mp-6940) | 0.0117 | 0.000 | 3 |
U2RhC2 (mp-1069790) | 0.0469 | 0.000 | 3 |
Cr3N2 (mp-1014303) | 0.4974 | 0.088 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Ir C |
Final Energy/Atom-10.3173 eV |
Corrected Energy-51.5866 eV
-51.5866 eV = -51.5866 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)