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 OrderingUnknown |
Formation Energy / Atom-0.194 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.542 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBN + C |
Band Gap2.099 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 MauguinP2221 [17] |
HallP 2c 2 |
Point Group222 |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 197.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 277.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 155.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 78.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 55.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 116.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 116.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 166.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 158.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 65.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 147.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 295.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 207.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 55.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 68.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 144.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 111.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 171.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 55.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 116.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 22.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 55.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 246.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 332.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 158.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 168.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 55.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 68.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 285.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 223.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 324.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 276.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 210.4 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 113.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 55.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 68.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 65.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 324.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 295.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 91.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 55.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 116.9 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 110.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 65.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 203.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 204.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.0 |
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 |
---|---|---|---|
ZnCu2GeSe4 (mvc-16079) | 0.0777 | 0.003 | 4 |
CoSi(CuS2)2 (mp-11769) | 0.0694 | 0.074 | 4 |
MnAg2GeTe4 (mp-1025568) | 0.0565 | 0.007 | 4 |
FeSi(CuSe2)2 (mp-1025510) | 0.0742 | 0.055 | 4 |
ZnCu2GeTe4 (mp-12854) | 0.0723 | 0.003 | 4 |
NiI (mp-973936) | 0.0916 | 0.209 | 2 |
ZnN (mp-971911) | 0.0852 | 0.473 | 2 |
MnS (mp-1783) | 0.0842 | 0.000 | 2 |
AgI (mp-684580) | 0.0721 | 0.002 | 2 |
CuBr (mp-32880) | 0.0749 | 0.005 | 2 |
AlCuTe2 (mp-8017) | 0.0330 | 0.000 | 3 |
AlGaN2 (mp-1008556) | 0.0281 | 0.016 | 3 |
LiInTe2 (mp-20782) | 0.0319 | 0.000 | 3 |
CrGaP2 (mp-1018079) | 0.0338 | 0.389 | 3 |
FeCuS2 (mp-3497) | 0.0302 | 0.112 | 3 |
Ge (mp-32) | 0.0956 | 0.000 | 1 |
C (mp-66) | 0.0956 | 0.136 | 1 |
Si (mp-149) | 0.0956 | 0.000 | 1 |
Sn (mp-117) | 0.0956 | 0.000 | 1 |
Se (mp-12771) | 0.0956 | 0.509 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points27 |
U Values-- |
PseudopotentialsVASP PAW: B C N |
Final Energy/Atom-8.4641 eV |
Corrected Energy-67.7126 eV
-67.7126 eV = -67.7126 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)