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 / Atom-0.132 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density5.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn3As2 + ZnAs2 |
Band Gap0.450 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 305.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 168.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 132.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 305.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 220.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 140.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 122.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 244.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 308.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 183.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 337.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 308.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 305.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 248.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 295.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 248.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 132.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 183.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 132.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 183.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 61.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 210.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 183.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 126.6 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 210.9 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 285.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 224.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 253.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 132.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 168.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 295.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 295.4 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 285.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 224.8 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 122.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 295.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 295.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 264.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 112.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 210.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 140.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 70.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 308.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 281.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 168.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 132.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 295.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 264.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 132.1 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
19.78 | 0.00 | 0.00 |
0.00 | 20.91 | 0.00 |
0.00 | 0.00 | 23.32 |
Dielectric Tensor εij (total) |
||
---|---|---|
27.46 | 0.00 | 0.00 |
0.00 | 28.98 | 0.00 |
0.00 | 0.00 | 31.80 |
Polycrystalline dielectric constant
εpoly∞
21.34
|
Polycrystalline dielectric constant
εpoly
29.41
|
Refractive Index n4.62 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnSb (mp-753) | 0.2356 | 0.000 | 2 |
CdAs (mp-7373) | 0.4128 | 0.016 | 2 |
TlF (mp-558134) | 0.5440 | 0.006 | 2 |
ZnBi (mp-1006226) | 0.3157 | 0.107 | 2 |
CdSb (mp-1321) | 0.1993 | 0.000 | 2 |
Bi (mp-1067758) | 0.5896 | 0.086 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn As |
Final Energy/Atom-3.0914 eV |
Corrected Energy-49.4621 eV
-49.4621 eV = -49.4621 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)