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-1.144 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. |
Density3.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.694 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.000 | 141.9 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.011 | 188.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.015 | 198.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.017 | 198.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 0.037 | 252.9 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.041 | 314.5 |
ZnO (mp-2133) | <1 1 1> | <1 1 1> | 0.046 | 252.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 1> | 0.047 | 252.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.061 | 314.5 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.062 | 312.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.065 | 317.5 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.065 | 79.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.072 | 188.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.077 | 317.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.083 | 317.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.087 | 113.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.103 | 112.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.105 | 141.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.107 | 112.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.107 | 158.7 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.109 | 255.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.109 | 224.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.111 | 312.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.113 | 56.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.114 | 85.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.121 | 227.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.122 | 158.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.124 | 28.4 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.125 | 224.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.125 | 158.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.127 | 141.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.128 | 141.9 |
SiC (mp-8062) | <1 0 0> | <1 1 1> | 0.130 | 252.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.131 | 188.7 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.137 | 317.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.137 | 340.5 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.138 | 238.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.143 | 28.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 1> | 0.149 | 252.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 1> | 0.154 | 252.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.155 | 312.1 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.156 | 312.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.161 | 56.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.168 | 224.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.170 | 198.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.177 | 141.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.180 | 85.1 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.186 | 198.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.189 | 112.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.192 | 141.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
96 | 47 | 52 | 0 | 0 | 0 |
47 | 96 | 52 | 0 | 0 | 0 |
52 | 52 | 105 | 0 | 0 | 0 |
0 | 0 | 0 | 52 | 0 | 0 |
0 | 0 | 0 | 0 | 52 | 0 |
0 | 0 | 0 | 0 | 0 | 52 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.7 | -5 | -5.3 | 0 | 0 | 0 |
-5 | 15.7 | -5.3 | 0 | 0 | 0 |
-5.3 | -5.3 | 14.6 | 0 | 0 | 0 |
0 | 0 | 0 | 19.2 | 0 | 0 |
0 | 0 | 0 | 0 | 19.2 | 0 |
0 | 0 | 0 | 0 | 0 | 19.4 |
Shear Modulus GV41 GPa |
Bulk Modulus KV66 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR66 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH66 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.26 |
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 |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.64 | 0.00 | 0.00 |
0.00 | 6.64 | 0.00 |
0.00 | 0.00 | 6.54 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.56 | 0.00 | 0.00 |
0.00 | 8.56 | 0.00 |
0.00 | 0.00 | 8.83 |
Polycrystalline dielectric constant
εpoly∞
6.60
|
Polycrystalline dielectric constant
εpoly
8.65
|
Refractive Index n2.57 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CdSnP2 (mp-5213) | 0.0180 | 0.000 | 3 |
LiInSe2 (mp-20187) | 0.0053 | 0.000 | 3 |
ZnGeP2 (mp-4524) | 0.0187 | 0.000 | 3 |
GaCuSe2 (mp-4840) | 0.0120 | 0.000 | 3 |
InAgTe2 (mp-22386) | 0.0164 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0377 | 0.041 | 4 |
CoCu2GeS4 (mp-6498) | 0.0319 | 0.061 | 4 |
CoCu2GeS4 (mp-560428) | 0.0329 | 0.061 | 4 |
FeCu2GeS4 (mp-22053) | 0.0350 | 0.041 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0495 | 0.004 | 4 |
Si7Ge (mp-1094056) | 0.0333 | 0.010 | 2 |
CoO (mp-557513) | 0.0520 | 0.000 | 2 |
CuS (mp-760381) | 0.0493 | 0.013 | 2 |
CoO (mp-24864) | 0.0520 | 0.000 | 2 |
CoO (mp-715460) | 0.0505 | 0.000 | 2 |
Si (mp-149) | 0.0520 | 0.000 | 1 |
Sn (mp-117) | 0.0520 | 0.000 | 1 |
C (mp-66) | 0.0520 | 0.135 | 1 |
Ge (mp-32) | 0.0520 | 0.000 | 1 |
Se (mp-12771) | 0.0520 | 0.509 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al S Cu_pv |
Final Energy/Atom-4.8380 eV |
Corrected Energy-41.3581 eV
-41.3581 eV = -38.7042 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)