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-0.425 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.005 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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 300.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 253.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 300.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 127.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 119.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 127.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 127.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 284.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 257.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 169.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 343.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 119.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 284.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 343.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 169.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 214.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 171.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 343.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 119.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 128.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 214.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 214.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 284.6 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 284.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 214.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 169.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 214.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 300.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 43.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 119.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 214.8 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 253.8 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 284.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 43.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 300.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 300.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 171.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 284.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 214.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 214.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 94.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 284.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 343.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 300.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 169.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 343.7 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 189.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
22 | 19 | 18 | 0 | 0 | 0 |
19 | 22 | 18 | 0 | 0 | 0 |
18 | 18 | 25 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
199.2 | -130.3 | -49.1 | 0 | 0 | 0 |
-130.3 | 199.2 | -49.1 | 0 | 0 | 0 |
-49.1 | -49.1 | 109.6 | 0 | 0 | 0 |
0 | 0 | 0 | 85.1 | 0 | 0 |
0 | 0 | 0 | 0 | 85.1 | 0 |
0 | 0 | 0 | 0 | 0 | 78.5 |
Shear Modulus GV8 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy5.06 |
Poisson's Ratio0.36 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.36162 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.36162 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.44492 |
Piezoelectric Modulus ‖eij‖max0.44492 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.47 | -0.00 | 0.00 |
-0.00 | 4.47 | -0.00 |
0.00 | -0.00 | 4.55 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.65 | -0.00 | 0.00 |
-0.00 | 6.65 | -0.00 |
0.00 | -0.00 | 7.22 |
Polycrystalline dielectric constant
εpoly∞
4.49
|
Polycrystalline dielectric constant
εpoly
6.84
|
Refractive Index n2.12 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al2ZnSe4 (mp-7907) | 0.0741 | 0.000 | 3 |
Ag2HgI4 (mp-23485) | 0.0505 | 0.000 | 3 |
Ag2HgI4 (mp-570256) | 0.0624 | 0.002 | 3 |
Zn(GaSe2)2 (mp-15776) | 0.0780 | 0.000 | 3 |
Zn(GaS2)2 (mp-5350) | 0.0799 | 0.000 | 3 |
CaZnSO (mp-7204) | 0.5197 | 0.010 | 4 |
ZnAgPS4 (mp-558807) | 0.5701 | 0.000 | 4 |
LiZnPS4 (mp-11175) | 0.6392 | 0.000 | 4 |
CaFeSO (mp-1078415) | 0.6018 | 0.006 | 4 |
ZnCu4(SnSe4)2 (mvc-14983) | 0.6188 | 0.036 | 4 |
Ge3As4 (mp-569600) | 0.6561 | 0.041 | 2 |
C3N4 (mp-571653) | 0.2409 | 0.484 | 2 |
As4C3 (mp-568505) | 0.3598 | 0.872 | 2 |
B2O (mp-614006) | 0.6633 | 0.925 | 2 |
Si3As4 (mp-570744) | 0.5592 | 0.059 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Ag I |
Final Energy/Atom-2.2365 eV |
Corrected Energy-15.6556 eV
-15.6556 eV = -15.6556 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)