Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.416 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. |
Density6.59 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 236.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 325.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 266.4 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 266.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 229.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 118.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 153.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 266.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 325.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 148.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 236.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 54.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 266.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 29.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 355.2 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 308.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 308.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 54.2 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 185.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 325.2 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 148.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 216.8 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 216.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 61.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 185.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 88.8 |
Al (mp-134) | <1 1 0> | <1 0 1> | 185.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 54.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 185.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 266.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 185.3 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 296.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 207.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 325.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 185.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 236.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 308.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 148.0 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 246.5 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 185.3 |
InSb (mp-20012) | <1 1 0> | <1 1 1> | 246.5 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 246.5 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 247.0 |
Al (mp-134) | <1 1 1> | <1 1 0> | 229.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 308.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 61.8 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 325.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
565 | 139 | 176 | 0 | 0 | 0 |
139 | 565 | 176 | 0 | 0 | 0 |
176 | 176 | 506 | 0 | 0 | 0 |
0 | 0 | 0 | 204 | 0 | 0 |
0 | 0 | 0 | 0 | 204 | 0 |
0 | 0 | 0 | 0 | 0 | 191 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2 | -0.3 | -0.6 | 0 | 0 | 0 |
-0.3 | 2 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.4 | 0 | 0 | 0 |
0 | 0 | 0 | 4.9 | 0 | 0 |
0 | 0 | 0 | 0 | 4.9 | 0 |
0 | 0 | 0 | 0 | 0 | 5.2 |
Shear Modulus GV196 GPa |
Bulk Modulus KV291 GPa |
Shear Modulus GR195 GPa |
Bulk Modulus KR291 GPa |
Shear Modulus GVRH196 GPa |
Bulk Modulus KVRH291 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe5B2P (mp-9913) | 0.5396 | 0.000 | 3 |
SiB2Mo5 (mp-4984) | 0.4811 | 0.005 | 3 |
V5SiB2 (mp-10126) | 0.5552 | 0.000 | 3 |
Mn5B2P (mp-12633) | 0.4683 | 0.077 | 3 |
Lu5SbPd2 (mp-15846) | 0.5803 | 0.000 | 3 |
Y5Ga3 (mp-672256) | 0.2439 | 0.014 | 2 |
Sr5In3 (mp-570362) | 0.2374 | 0.006 | 2 |
Dy5Ga3 (mp-542342) | 0.2028 | 0.020 | 2 |
Sr5Cd3 (mp-542484) | 0.3696 | 0.000 | 2 |
Nd5Si3 (mp-567735) | 0.3266 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv B |
Final Energy/Atom-8.9536 eV |
Corrected Energy-143.2573 eV
-143.2573 eV = -143.2573 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)