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-2.868 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. |
Density6.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.564 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 147.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 49.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 176.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 246.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 246.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 246.0 |
C (mp-48) | <1 0 0> | <1 1 0> | 249.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 246.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 196.8 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 311.4 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 246.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 344.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 246.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 344.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 196.8 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 246.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 344.4 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 158.7 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 186.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 352.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 62.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 132.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 220.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 246.0 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 246.0 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 220.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 220.2 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 198.1 |
Au (mp-81) | <1 0 0> | <1 0 1> | 264.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 246.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 44.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 344.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 196.8 |
C (mp-48) | <1 1 1> | <1 1 1> | 238.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 220.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 311.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 220.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 246.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 264.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 249.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 196.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 132.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 220.2 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 220.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 308.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 220.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 220.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 220.2 |
TiO2 (mp-390) | <1 1 0> | <1 1 1> | 158.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
327 | 94 | 94 | 0 | 0 | 0 |
94 | 239 | 41 | 0 | 0 | 0 |
94 | 41 | 239 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 69 | 0 |
0 | 0 | 0 | 0 | 0 | 69 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 4.7 | -0.3 | 0 | 0 | 0 |
-1.3 | -0.3 | 4.7 | 0 | 0 | 0 |
0 | 0 | 0 | 39.3 | 0 | 0 |
0 | 0 | 0 | 0 | 14.6 | 0 |
0 | 0 | 0 | 0 | 0 | 14.6 |
Shear Modulus GV71 GPa |
Bulk Modulus KV140 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR132 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH136 GPa |
Elastic Anisotropy1.44 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErAsO4 (mp-772156) | 0.0673 | 0.000 | 3 |
TmAsO4 (mp-771977) | 0.0380 | 0.000 | 3 |
CeVO4 (mp-19214) | 0.0698 | 0.056 | 3 |
ThGeO4 (mp-4790) | 0.0670 | 0.000 | 3 |
ZrSiO4 (mp-4820) | 0.0408 | 0.000 | 3 |
CaU(PO4)2 (mp-9360) | 0.6205 | 0.000 | 4 |
Ho2SiSO4 (mp-17366) | 0.6222 | 0.019 | 4 |
Er2SiSO4 (mp-555990) | 0.6143 | 0.020 | 4 |
Ca2AsClO4 (mp-560595) | 0.6237 | 0.000 | 4 |
Li2CaHfF8 (mp-16577) | 0.6397 | 0.000 | 4 |
TlCl2 (mp-27205) | 0.6622 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.5401 | 0.000 | 2 |
InI2 (mp-29312) | 0.5499 | 0.000 | 2 |
InBr2 (mp-568108) | 0.5740 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.6166 | 0.000 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.4175 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.4509 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.6033 | 0.000 | 5 |
YbZr7Si7PO32 (mp-690946) | 0.4693 | 0.019 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.3877 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 As O |
Final Energy/Atom-7.2288 eV |
Corrected Energy-92.2410 eV
Uncorrected energy = -86.7450 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -92.2410 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)