Final Magnetic Moment3.987 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom1.338 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.954 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. |
Density1.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn3N2 + Mg3N2 |
Band Gap0.115 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 MauguinP43m [215] |
HallP 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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) | <1 0 0> | <1 0 0> | 277.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 288.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 235.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 235.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 235.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 277.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 277.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 235.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 288.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 288.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 313.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 156.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 235.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 288.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 156.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 332.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 277.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 277.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 277.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 156.8 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 313.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 235.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 221.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 221.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 235.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 288.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 288.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 110.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 156.8 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 313.5 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 277.1 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 235.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 277.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 277.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 277.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 313.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 277.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 235.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 221.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 235.1 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 288.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 166.3 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 313.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 96.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 288.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 277.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 78.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 96.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 110.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 313.5 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 2.06703 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 2.06703 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 2.06703 |
Piezoelectric Modulus ‖eij‖max2.06703 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
246.87 | 0.00 | 0.00 |
0.00 | 246.87 | 0.00 |
0.00 | 0.00 | 246.87 |
Dielectric Tensor εij (total) |
||
---|---|---|
272.78 | 0.00 | 0.00 |
0.00 | 272.78 | 0.00 |
0.00 | 0.00 | 272.78 |
Polycrystalline dielectric constant
εpoly∞
246.87
|
Polycrystalline dielectric constant
εpoly
272.78
|
Refractive Index n15.71 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be(CN)2 (mp-35687) | 0.1354 | 0.226 | 3 |
Zn(CN)2 (mp-35751) | 0.3159 | 0.254 | 3 |
Zn(CN)2 (mp-5245) | 0.2696 | 0.255 | 3 |
AlPO4 (mp-545974) | 0.3657 | 0.011 | 3 |
Mg(CN)2 (mp-36940) | 0.3508 | 0.400 | 3 |
LiB(CN)4 (mp-13590) | 0.2380 | 0.336 | 4 |
NaB(CN)4 (mp-571433) | 0.4349 | 0.371 | 4 |
CuB(CN)4 (mp-13589) | 0.1746 | 0.351 | 4 |
LiCo(CO)4 (mp-18939) | 0.1674 | 0.407 | 4 |
AgB(CN)4 (mp-10413) | 0.3467 | 0.429 | 4 |
SiO2 (mp-7087) | 0.4748 | 0.012 | 2 |
SiO2 (mp-8352) | 0.4891 | 0.012 | 2 |
CrN2 (mp-1014373) | 0.4890 | 0.342 | 2 |
Hg2N (mp-1077346) | 0.4890 | 0.716 | 2 |
CeSe2 (mp-1080249) | 0.4890 | 0.528 | 2 |
CoHgC4(SeN)4 (mp-12422) | 0.7492 | 0.287 | 5 |
C (mp-1095534) | 0.5944 | 1.121 | 1 |
C (mp-1095633) | 0.7098 | 0.997 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Zn N |
Final Energy/Atom-2.7355 eV |
Corrected Energy-27.3554 eV
-27.3554 eV = -27.3554 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)