Final Magnetic Moment0.002 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-0.187 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(BC)2 |
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 MauguinP42/mmc [131] |
Hall-P 4c 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 129.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 285.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 43.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 81.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 272.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 202.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 158.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 161.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 163.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 129.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 322.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 186.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 158.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 86.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 215.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 122.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 287.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 326.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 81.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 316.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 163.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 290.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 122.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 322.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 129.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 272.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 122.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 359.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 258.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 215.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 161.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 322.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 186.7 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 326.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 129.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 244.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 215.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 290.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 259.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 129.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 316.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 201.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 163.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 287.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
454 | 139 | 17 | 0 | 0 | 0 |
139 | 454 | 17 | 0 | 0 | 0 |
17 | 17 | 128 | 0 | 0 | 0 |
0 | 0 | 0 | 45 | 0 | 0 |
0 | 0 | 0 | 0 | 45 | 0 |
0 | 0 | 0 | 0 | 0 | 101 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.4 | -0.7 | -0.2 | 0 | 0 | -0.0 |
-0.7 | 2.4 | -0.2 | 0 | 0 | -0.0 |
-0.2 | -0.2 | 7.9 | 0 | 0 | 0.0 |
0 | 0 | 0 | 22.1 | 0 | 0 |
0 | 0 | 0 | 0 | 22.1 | 0 |
-0.0 | -0.0 | 0.0 | 0 | 0 | 9.9 |
Shear Modulus GV96 GPa |
Bulk Modulus KV154 GPa |
Shear Modulus GR69 GPa |
Bulk Modulus KR97 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH125 GPa |
Elastic Anisotropy2.55 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu(BC)2 (mp-1079886) | 0.0530 | 0.028 | 3 |
Nd(BC)2 (mp-1084804) | 0.0776 | 0.133 | 3 |
Yb(BC)2 (mp-1086653) | 0.0475 | 0.018 | 3 |
Ce(BC)2 (mp-1087507) | 0.0696 | 0.118 | 3 |
Pr(BC)2 (mp-1095117) | 0.0785 | 0.131 | 3 |
CaC4 (mp-1022724) | 0.4425 | 0.325 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv B C |
Final Energy/Atom-6.9506 eV |
Corrected Energy-69.5056 eV
-69.5056 eV = -69.5056 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)