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 / Atom0.846 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.962 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. |
Density1.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBe2C + C |
Band Gap1.785 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
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%)
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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 225.8 |
GaTe (mp-542812) | <0 0 1> | <1 0 1> | 310.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 146.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 145.1 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 271.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 207.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 90.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 260.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.8 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 196.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 98.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 208.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 221.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 139.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 208.6 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 269.4 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 186.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.2 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 62.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 196.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 112.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 86.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 196.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 62.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 146.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 186.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 173.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 86.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 52.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 73.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 270.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 225.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 165.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 319.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 278.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 56.5 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 186.5 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 270.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 135.2 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 49.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 260.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 186.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 260.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 330.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 103.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 73.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 1> | 189.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 186.5 |
GaTe (mp-542812) | <1 0 1> | <1 0 1> | 290.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 52.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
282 | 165 | 35 | 0 | 0 | 0 |
165 | 282 | 35 | 0 | 0 | 0 |
35 | 35 | 46 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 159 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -3 | -1.9 | 0 | 0 | 0 |
-3 | 5.5 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 24.7 | 0 | 0 | 0 |
0 | 0 | 0 | 63.5 | 0 | 0 |
0 | 0 | 0 | 0 | 63.5 | 0 |
0 | 0 | 0 | 0 | 0 | 6.3 |
Shear Modulus GV63 GPa |
Bulk Modulus KV120 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR45 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH83 GPa |
Elastic Anisotropy8.65 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CIN (mp-30068) | 0.6438 | 0.504 | 3 |
CuCN (mp-35308) | 0.6665 | 0.230 | 3 |
AuCN (mp-29196) | 0.6201 | 0.242 | 3 |
HCN (mp-644385) | 0.6538 | 0.460 | 3 |
AgCN (mp-9519) | 0.6159 | 0.336 | 3 |
KrF2 (mp-30009) | 0.7183 | 0.006 | 2 |
KrF2 (mp-558928) | 0.5934 | 0.000 | 2 |
IrC2 (mp-1009071) | 0.6144 | 1.454 | 2 |
MgC2 (mp-29771) | 0.7284 | 0.429 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv C |
Final Energy/Atom-6.5512 eV |
Corrected Energy-39.3075 eV
-39.3075 eV = -39.3075 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)