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-0.094 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.119 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. |
Density4.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBe5Pt + Be |
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*
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SubclassificationES†
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Crossing TypeLine
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.002 | 302.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.006 | 210.5 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.008 | 90.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.011 | 181.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.011 | 181.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.012 | 214.0 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.016 | 299.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.018 | 52.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.020 | 30.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.026 | 52.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.027 | 210.5 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.029 | 105.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.029 | 210.5 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.036 | 151.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 1> | 0.040 | 203.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.040 | 263.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.041 | 60.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.044 | 203.5 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.045 | 211.8 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.047 | 302.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.047 | 203.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.047 | 211.8 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.047 | 90.8 |
CsI (mp-614603) | <1 1 1> | <1 0 0> | 0.053 | 211.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.059 | 210.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.059 | 263.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.060 | 85.6 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.066 | 302.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 0 0> | 0.069 | 181.5 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 0.073 | 299.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.081 | 30.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.085 | 302.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.086 | 272.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.088 | 203.5 |
Au (mp-81) | <1 1 1> | <1 1 0> | 0.091 | 299.5 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.096 | 203.5 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.100 | 299.5 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.101 | 272.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.102 | 332.8 |
SiC (mp-11714) | <1 1 1> | <1 1 1> | 0.107 | 271.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.107 | 342.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.109 | 211.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.110 | 263.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.113 | 263.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.113 | 85.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.113 | 60.5 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.114 | 299.5 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.115 | 60.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.116 | 128.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.130 | 211.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
306 | 34 | 34 | 0 | 0 | 0 |
34 | 310 | 66 | 0 | 0 | 0 |
34 | 66 | 310 | 0 | 0 | 0 |
0 | 0 | 0 | 116 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.3 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 3.4 | -0.7 | 0 | 0 | 0 |
-0.3 | -0.7 | 3.4 | 0 | 0 | 0 |
0 | 0 | 0 | 8.7 | 0 | 0 |
0 | 0 | 0 | 0 | 28.4 | 0 |
0 | 0 | 0 | 0 | 0 | 28.4 |
Shear Modulus GV90 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR133 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy2.26 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nd(Al2Cu)4 (mp-974729) | 0.1195 | 0.000 | 3 |
Pr(Al2Cu)4 (mp-862763) | 0.1182 | 0.000 | 3 |
Ca(Al2Cu)4 (mp-10877) | 0.1149 | 0.000 | 3 |
Ce(Al2Cu)4 (mp-20003) | 0.1176 | 0.000 | 3 |
Th(Al2Fe)4 (mp-4703) | 0.1055 | 0.000 | 3 |
TaBe12 (mp-567842) | 0.2502 | 0.000 | 2 |
Be12Nb (mp-568912) | 0.2281 | 0.000 | 2 |
Be12Au (mp-12664) | 0.2462 | 0.114 | 2 |
Be12Ag (mp-12665) | 0.2528 | 0.110 | 2 |
Be12Pd (mp-12666) | 0.0234 | 0.079 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Pt |
Final Energy/Atom-4.0131 eV |
Corrected Energy-52.1698 eV
-52.1698 eV = -52.1698 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)