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 / Atom0.050 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density8.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAs + Cu |
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 MauguinIbam [72] |
Hall-I 2 2c |
Point Groupmmm |
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) | <1 0 0> | <0 1 1> | 72.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 321.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 267.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 167.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 267.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 267.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 128.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 94.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 231.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 233.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.6 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 145.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 300.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 167.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 284.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 145.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 154.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 231.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 267.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 94.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 64.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 167.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 64.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 167.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 94.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 189.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 154.1 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 200.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 300.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 66.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 94.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 300.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 189.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 69.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 100.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 300.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 277.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 300.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 257.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 334.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 267.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 300.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 321.8 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 233.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 66.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 167.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 167.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 133.6 |
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 |
---|---|---|---|
Mg5In2 (mp-22570) | 0.5199 | 0.014 | 2 |
Mg5Tl2 (mp-570849) | 0.5159 | 0.010 | 2 |
Ni5Sb2 (mp-2409) | 0.5082 | 0.000 | 2 |
Mg5Ga2 (mp-1770) | 0.5398 | 0.000 | 2 |
Mn5Ge2 (mp-632686) | 0.4232 | 0.091 | 2 |
NdCu9Sn4 (mp-607080) | 0.6368 | 0.002 | 3 |
CaCu9Sn4 (mp-571034) | 0.6083 | 0.004 | 3 |
YbCu9Sn4 (mp-569691) | 0.6148 | 0.004 | 3 |
EuCu9Sn4 (mp-568497) | 0.6201 | 0.000 | 3 |
SrIn6Cu7 (mp-680813) | 0.5435 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points108 |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv As |
Final Energy/Atom-4.2090 eV |
Corrected Energy-58.9267 eV
-58.9267 eV = -58.9267 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)