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-0.521 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density0.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH3N |
Band Gap3.747 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.000 | 197.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.000 | 197.4 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.000 | 197.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.000 | 114.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.000 | 161.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.000 | 197.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.000 | 227.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.000 | 256.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.000 | 49.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.000 | 142.4 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.001 | 345.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.001 | 345.4 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.001 | 282.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.001 | 161.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.001 | 197.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.001 | 114.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.001 | 199.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.001 | 227.9 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.001 | 199.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.001 | 161.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.002 | 197.4 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.002 | 148.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.002 | 120.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.002 | 197.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.002 | 345.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.002 | 256.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.002 | 120.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.002 | 114.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.003 | 161.2 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.003 | 197.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.003 | 197.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.003 | 80.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.003 | 80.6 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.003 | 161.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.003 | 256.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.004 | 313.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.004 | 142.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.004 | 142.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.005 | 241.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.005 | 148.0 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.005 | 282.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.005 | 345.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.005 | 256.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.006 | 161.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.006 | 199.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.007 | 40.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.008 | 161.2 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.008 | 197.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.008 | 142.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.008 | 282.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
14 | 6 | 6 | 0 | 0 | 0 |
6 | 14 | 6 | 0 | 0 | 0 |
6 | 6 | 14 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
95.2 | -27.7 | -27.7 | 0 | 0 | 0 |
-27.7 | 95.2 | -27.7 | 0 | 0 | 0 |
-27.7 | -27.7 | 95.2 | 0 | 0 | 0 |
0 | 0 | 0 | 184.1 | 0 | 0 |
0 | 0 | 0 | 0 | 184.1 | 0 |
0 | 0 | 0 | 0 | 0 | 184.1 |
Shear Modulus GV5 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.26 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.01201 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.01201 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.01201 |
Piezoelectric Modulus ‖eij‖max0.01201 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.97 | 0.00 | 0.00 |
0.00 | 1.97 | 0.00 |
0.00 | 0.00 | 1.97 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.26 | 0.00 | 0.00 |
0.00 | 3.26 | 0.00 |
0.00 | 0.00 | 3.26 |
Polycrystalline dielectric constant
εpoly∞
1.97
|
Polycrystalline dielectric constant
εpoly
3.26
|
Refractive Index n1.40 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H N |
Final Energy/Atom-4.9391 eV |
Corrected Energy-79.0262 eV
-79.0262 eV = -79.0262 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)