Final Magnetic Moment5.000 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 / Atom-0.351 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. |
Density4.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.324 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 |
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) | <1 0 1> | <0 0 1> | 215.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 251.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 286.9 |
C (mp-48) | <1 1 0> | <1 0 0> | 302.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 179.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 286.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 226.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 107.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 251.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 226.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 250.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 302.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 322.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 322.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 322.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 226.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 322.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 286.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 35.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 151.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 179.3 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 151.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 226.5 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 215.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 286.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 179.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 107.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 179.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 322.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 302.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 322.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 251.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 107.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 358.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 286.9 |
BN (mp-984) | <1 0 0> | <1 1 0> | 213.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 251.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 143.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 179.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 302.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 213.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 215.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 179.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 286.9 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 213.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 213.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 286.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
41 | 28 | 22 | 0 | 0 | 0 |
28 | 41 | 22 | 0 | 0 | 0 |
22 | 22 | 40 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
51 | -29.2 | -11.7 | 0 | 0 | 0 |
-29.2 | 51 | -11.7 | 0 | 0 | 0 |
-11.7 | -11.7 | 37.4 | 0 | 0 | 0 |
0 | 0 | 0 | 58.8 | 0 | 0 |
0 | 0 | 0 | 0 | 58.8 | 0 |
0 | 0 | 0 | 0 | 0 | 35.2 |
Shear Modulus GV16 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR29 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH29 GPa |
Elastic Anisotropy1.48 |
Poisson's Ratio0.29 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.08 | 0.00 | 0.00 |
0.00 | 8.08 | 0.00 |
0.00 | 0.00 | 8.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.62 | 0.00 | 0.00 |
0.00 | 10.62 | 0.00 |
0.00 | 0.00 | 10.44 |
Polycrystalline dielectric constant
εpoly∞
8.17
|
Polycrystalline dielectric constant
εpoly
10.56
|
Refractive Index n2.86 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu2HgI4 (mp-23353) | 0.1861 | 0.000 | 3 |
Zn(GaS2)2 (mp-34467) | 0.1153 | 0.008 | 3 |
Zn(InSe2)2 (mp-22607) | 0.1645 | 0.000 | 3 |
Mn(GaSe2)2 (mp-1078002) | 0.0336 | 0.012 | 3 |
Zn(GaS2)2 (mp-1078049) | 0.1328 | 0.009 | 3 |
CaZnSO (mp-7204) | 0.4888 | 0.011 | 4 |
Li2Ga2GeS6 (mp-554782) | 0.6944 | 0.036 | 4 |
ZnAgPS4 (mp-558807) | 0.5553 | 0.000 | 4 |
CaFeSO (mp-1078415) | 0.5572 | 0.195 | 4 |
ZnCu4(SnSe4)2 (mvc-14983) | 0.4812 | 0.035 | 4 |
GeAs (mp-9548) | 0.5709 | 0.000 | 2 |
GaTe (mp-542812) | 0.5891 | 0.000 | 2 |
C3N4 (mp-571653) | 0.4383 | 0.489 | 2 |
As4C3 (mp-568505) | 0.3748 | 0.873 | 2 |
Si3As4 (mp-570744) | 0.5282 | 0.072 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Al Te |
Final Energy/Atom-4.5262 eV |
Corrected Energy-31.6831 eV
-31.6831 eV = -31.6831 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)