Final Magnetic Moment0.006 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-1.364 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa5Sb3 + Ca16Sb11 + CaS |
Band Gap1.081 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 |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 252.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 121.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 252.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 84.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 175.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 242.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 242.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 84.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 121.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 252.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 252.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 262.5 |
Al (mp-134) | <1 0 0> | <1 0 1> | 242.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 84.1 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 121.4 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 168.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 123.8 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 262.5 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 252.4 |
Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | 252.4 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 252.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 262.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 87.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 252.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 168.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 84.1 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 121.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 242.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 262.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 262.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 87.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 262.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 242.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 242.8 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 242.8 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 262.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 87.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 87.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 262.5 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 123.8 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 121.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 262.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 168.3 |
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 | -0.21778 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.21778 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -2.22035 |
Piezoelectric Modulus ‖eij‖max2.22035 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.17 | 0.00 | 0.00 |
0.00 | 9.17 | 0.00 |
0.00 | 0.00 | 9.77 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.77 | 0.00 | 0.00 |
0.00 | 20.77 | 0.00 |
0.00 | 0.00 | 79.37 |
Polycrystalline dielectric constant
εpoly∞
9.37
|
Polycrystalline dielectric constant
εpoly
40.30
|
Refractive Index n3.06 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Gd2CdSe4 (mp-677132) | 0.2034 | 0.104 | 3 |
Nd2CdSe4 (mp-36821) | 0.2062 | 0.094 | 3 |
Sm2CdSe4 (mp-38125) | 0.2066 | 0.105 | 3 |
Gd2MgS4 (mp-38771) | 0.1864 | 0.110 | 3 |
Ce2CdSe4 (mp-34175) | 0.2170 | 0.092 | 3 |
Pr4Ge3 (mp-570606) | 0.3962 | 0.000 | 2 |
Hf3N4 (mp-11660) | 0.4133 | 0.069 | 2 |
Pr4As3 (mp-2365) | 0.4055 | 0.020 | 2 |
Eu4As3 (mp-20995) | 0.4306 | 0.000 | 2 |
Ba3P2 (mp-32606) | 0.4178 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Sb S |
Final Energy/Atom-4.1857 eV |
Corrected Energy-59.9272 eV
-59.9272 eV = -58.6003 eV (uncorrected energy) - 1.3269 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)