Final Magnetic Moment0.999 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-2.548 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density2.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBeO + Be(PO3)2 + O2 |
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 [82] |
HallI 4 |
Point Group4 |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.000 | 296.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.001 | 114.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.001 | 228.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.001 | 205.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.001 | 296.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.002 | 200.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.003 | 91.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.005 | 296.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.005 | 114.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.005 | 228.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.005 | 342.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.006 | 114.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.011 | 182.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.011 | 177.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.013 | 301.2 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.013 | 168.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.014 | 342.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.015 | 159.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.015 | 205.2 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.018 | 342.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.019 | 295.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.019 | 114.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.019 | 296.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.020 | 182.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.022 | 296.5 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.022 | 142.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.022 | 182.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.022 | 337.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.024 | 142.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.024 | 106.5 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.025 | 295.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.026 | 200.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.030 | 182.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.030 | 114.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.030 | 182.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.031 | 248.5 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 0.032 | 248.5 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 0.034 | 248.5 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 0.034 | 126.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.035 | 251.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.036 | 251.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.036 | 296.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.038 | 168.8 |
C (mp-48) | <1 1 0> | <1 1 1> | 0.038 | 165.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.039 | 301.2 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.039 | 205.2 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.039 | 205.2 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.045 | 228.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.046 | 168.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 0.047 | 275.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
46 | -14 | 22 | 0 | 0 | 2 |
-14 | 47 | 22 | 0 | 0 | -2 |
22 | 22 | 65 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
2 | -2 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
38 | 21.1 | -19.9 | 0 | 0 | -1.9 |
21.1 | 37.4 | -19.7 | 0 | 0 | 1.8 |
-19.9 | -19.7 | 28.6 | 0 | 0 | 0 |
0 | 0 | 0 | 33.7 | -0.1 | 0 |
0 | 0 | 0 | -0.1 | 34.2 | 0 |
-1.9 | 1.8 | 0 | 0 | 0 | 69.7 |
Shear Modulus GV23 GPa |
Bulk Modulus KV24 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy2.61 |
Poisson's Ratio0.12 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-7848) | 0.2271 | 0.000 | 3 |
AlPO4 (mp-3955) | 0.2474 | 0.009 | 3 |
AlPO4 (mp-4051) | 0.2293 | 0.002 | 3 |
AlPO4 (mp-555941) | 0.2497 | 0.011 | 3 |
AlPO4 (mp-5331) | 0.2482 | 0.009 | 3 |
CsBeAsO4 (mp-9113) | 0.7344 | 0.000 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.7254 | 0.000 | 4 |
SiO2 (mp-7029) | 0.1228 | 0.003 | 2 |
SiO2 (mp-6945) | 0.1232 | 0.003 | 2 |
SiO2 (mp-558891) | 0.1049 | 0.012 | 2 |
CeSe2 (mp-1080369) | 0.0968 | 0.521 | 2 |
SiO2 (mp-546794) | 0.1083 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv P O |
Final Energy/Atom-6.9043 eV |
Corrected Energy-44.1737 eV
Uncorrected energy = -41.4257 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -44.1737 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)