Final Magnetic Moment7.000 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-2.797 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density6.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGdAsO4 |
Band Gap3.046 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/a [88] |
HallI 4bw 1bw |
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] |
---|---|---|---|
CdS (mp-672) | <1 0 0> | <1 0 1> | 256.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 249.0 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 260.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 130.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 208.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 208.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 260.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 256.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 208.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 338.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 234.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 208.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 130.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 78.0 |
BN (mp-984) | <1 0 1> | <1 0 1> | 256.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 338.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 182.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 286.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 78.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 286.0 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 260.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 130.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 208.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 208.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 192.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 64.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 128.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 320.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 192.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 208.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 130.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 338.0 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 192.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 182.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 208.0 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 293.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 234.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 156.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 104.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 234.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 286.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 234.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 26.0 |
C (mp-66) | <1 1 0> | <1 0 1> | 128.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 176.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 338.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 64.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 176.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 192.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
231 | 110 | 86 | 0 | 0 | -20 |
110 | 231 | 86 | 0 | 0 | 20 |
86 | 86 | 183 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 0 |
-20 | 20 | 0 | 0 | 0 | 80 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -2.6 | -1.8 | 0.0 | 0.0 | 2.2 |
-2.6 | 6.4 | -1.8 | -0.0 | -0.0 | -2.2 |
-1.8 | -1.8 | 7.2 | 0.0 | 0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 17.6 | -0.0 | 0.0 |
0.0 | -0.0 | 0.0 | -0.0 | 17.6 | 0.0 |
2.2 | -2.2 | 0.0 | 0.0 | 0.0 | 13.5 |
Shear Modulus GV63 GPa |
Bulk Modulus KV134 GPa |
Shear Modulus GR60 GPa |
Bulk Modulus KR131 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VBiO4 (mp-504878) | 0.0963 | 0.015 | 3 |
VBiO4 (mp-25122) | 0.0777 | 0.015 | 3 |
BiAsO4 (mp-561068) | 0.1018 | 0.005 | 3 |
SmAsO4 (mp-13530) | 0.0594 | 0.020 | 3 |
SmVO4 (mp-1095337) | 0.1085 | 0.038 | 3 |
CaU(PO4)2 (mp-9360) | 0.4874 | 0.000 | 4 |
KEu(MoO4)2 (mp-647282) | 0.4972 | 0.307 | 4 |
CsPr(MoO4)2 (mp-649915) | 0.4644 | 0.000 | 4 |
Cr2AgBiO8 (mp-565669) | 0.3090 | 0.011 | 4 |
TlCl2 (mp-27205) | 0.2130 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.3173 | 0.000 | 2 |
InI2 (mp-29312) | 0.3171 | 0.000 | 2 |
InBr2 (mp-568108) | 0.2667 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.2849 | 0.000 | 2 |
YZr5Si5PO24 (mp-532768) | 0.5810 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.5167 | 0.000 | 5 |
Ca2YAs(WO6)2 (mp-562728) | 0.5826 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.5764 | 0.000 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.5803 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd As O |
Final Energy/Atom-8.7498 eV |
Corrected Energy-110.6162 eV
-110.6162 eV = -104.9979 eV (uncorrected energy) - 5.6183 eV (MP Anion 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)