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 OrderingNon-magnetic |
Formation Energy / Atom1.216 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.689 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. |
Density5.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBCl3 + Se + B |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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> | <1 0 0> | 124.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 293.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 117.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 235.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 176.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 235.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 176.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 216.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 166.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 176.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 216.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 41.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 58.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 72.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 291.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 207.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 288.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 58.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 72.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 176.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 176.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 332.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 332.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 166.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 176.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 216.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 83.1 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 235.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 207.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 176.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 291.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 207.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 207.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 235.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 332.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 41.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 58.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 72.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 293.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 288.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 288.0 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 288.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 216.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 207.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 124.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 293.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 291.0 |
BN (mp-984) | <1 0 1> | <1 1 1> | 216.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlVFeCo (mp-1008530) | 0.0000 | 0.028 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.198 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.025 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.009 | 4 |
Hg3F (mp-973778) | 0.0000 | 0.161 | 2 |
Rb3Nd (mp-974850) | 0.0000 | 0.601 | 2 |
Nb3Ni (mp-999396) | 0.0000 | 0.140 | 2 |
CrNi3 (mp-1007975) | 0.0000 | 0.129 | 2 |
YbH3 (mp-634930) | 0.0000 | 0.290 | 2 |
PrMgTl2 (mp-975914) | 0.0000 | 0.000 | 3 |
LiBePt2 (mp-862316) | 0.0000 | 0.000 | 3 |
LiBBr2 (mp-631545) | 0.0000 | 1.678 | 3 |
ReW2Br (mp-631424) | 0.0000 | 1.449 | 3 |
Ta2TcW (mp-972209) | 0.0000 | 0.000 | 3 |
Ge (mp-998883) | 0.0000 | 0.346 | 1 |
Ni (mp-1008728) | 0.0000 | 0.097 | 1 |
Si (mp-1014212) | 0.0000 | 0.541 | 1 |
Cu (mp-998890) | 0.0000 | 0.034 | 1 |
Al (mp-998860) | 0.0000 | 0.095 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: B Se Cl |
Final Energy/Atom-2.5114 eV |
Corrected Energy-10.0456 eV
-10.0456 eV = -10.0456 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)