Final Magnetic Moment0.469 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-0.102 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. |
Density2.45 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†
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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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.001 | 89.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.001 | 207.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.004 | 259.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.005 | 269.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.005 | 259.9 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.006 | 59.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.010 | 207.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.012 | 52.0 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.014 | 296.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.014 | 84.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.016 | 259.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.019 | 52.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.024 | 201.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.027 | 201.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.040 | 59.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.040 | 179.5 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.048 | 296.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.054 | 299.2 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.056 | 239.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.062 | 299.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.066 | 179.5 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.068 | 209.5 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.068 | 201.1 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.072 | 127.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.076 | 259.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.078 | 211.6 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.085 | 89.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.101 | 179.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.102 | 179.5 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.102 | 84.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.105 | 269.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.113 | 269.3 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.118 | 149.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.127 | 207.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.131 | 52.0 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 0.132 | 296.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.136 | 259.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.137 | 29.9 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.154 | 299.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.157 | 269.3 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.160 | 239.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.172 | 155.9 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.172 | 299.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.181 | 149.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.188 | 269.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.189 | 338.6 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.189 | 104.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.192 | 329.2 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.197 | 299.2 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.199 | 338.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
319 | 32 | 32 | 0 | 0 | 0 |
32 | 360 | 0 | 0 | 0 | 0 |
32 | 0 | 360 | 0 | 0 | 0 |
0 | 0 | 0 | 121 | 0 | 0 |
0 | 0 | 0 | 0 | 140 | 0 |
0 | 0 | 0 | 0 | 0 | 140 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 2.8 | 0 | 0 | 0 | 0 |
-0.3 | 0 | 2.8 | 0 | 0 | 0 |
0 | 0 | 0 | 8.3 | 0 | 0 |
0 | 0 | 0 | 0 | 7.1 | 0 |
0 | 0 | 0 | 0 | 0 | 7.1 |
Shear Modulus GV145 GPa |
Bulk Modulus KV130 GPa |
Shear Modulus GR143 GPa |
Bulk Modulus KR130 GPa |
Shear Modulus GVRH144 GPa |
Bulk Modulus KVRH130 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.10 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Np(Al2Cu)4 (mp-5267) | 0.1958 | 0.037 | 3 |
U(Al2Cu)4 (mp-7248) | 0.1811 | 0.010 | 3 |
Tm(Al2Cu)4 (mp-865864) | 0.2066 | 0.000 | 3 |
Ca(Al2Cu)4 (mp-10877) | 0.2074 | 0.000 | 3 |
Ce(Al2Cu)4 (mp-20003) | 0.2141 | 0.000 | 3 |
TaBe12 (mp-567842) | 0.1736 | 0.000 | 2 |
Be12W (mp-568827) | 0.1118 | 0.000 | 2 |
Be12Mo (mp-1475) | 0.0980 | 0.000 | 2 |
Be12Cr (mp-1590) | 0.0566 | 0.001 | 2 |
ScZn12 (mp-11567) | 0.1473 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv V_pv |
Final Energy/Atom-4.2530 eV |
Corrected Energy-55.2892 eV
-55.2892 eV = -55.2892 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)