Final Magnetic Moment0.001 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-1.819 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.236 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
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%)
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 125.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 312.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 212.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 212.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 221.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 333.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 141.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 271.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 229.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 354.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 221.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 283.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 146.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 100.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 354.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 333.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 312.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 291.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 271.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 221.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 354.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 291.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 221.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 312.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.4 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 100.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 104.3 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 295.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 200.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 212.3 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 100.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 200.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 291.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 291.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 283.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 295.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 283.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 333.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.7 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 141.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 62.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 83.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
120 | 21 | 23 | 0 | 0 | 0 |
21 | 120 | 23 | 0 | 0 | 0 |
23 | 23 | 104 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.9 | -1.2 | -1.7 | 0 | 0 | 0 |
-1.2 | 8.9 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 10.4 | 0 | 0 | 0 |
0 | 0 | 0 | 28.5 | 0 | 0 |
0 | 0 | 0 | 0 | 28.5 | 0 |
0 | 0 | 0 | 0 | 0 | 26.1 |
Shear Modulus GV40 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.20 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.12 | -0.00 | 0.00 |
-0.00 | 8.12 | 0.00 |
0.00 | 0.00 | 7.50 |
Dielectric Tensor εij (total) |
||
---|---|---|
26.92 | -0.00 | 0.00 |
-0.00 | 26.92 | 0.00 |
0.00 | 0.00 | 32.45 |
Polycrystalline dielectric constant
εpoly∞
7.91
|
Polycrystalline dielectric constant
εpoly
28.76
|
Refractive Index n2.81 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4As2O (mp-8299) | 0.0662 | 0.000 | 3 |
Yb4As2O (mp-9799) | 0.0848 | 0.000 | 3 |
Ba4Sb2O (mp-9774) | 0.0940 | 0.000 | 3 |
Ca4P2O (mp-5380) | 0.0872 | 0.000 | 3 |
Eu4As2O (mp-1077953) | 0.0779 | 0.000 | 3 |
Eu2AlNO3 (mp-1025206) | 0.2952 | 0.121 | 4 |
LiLa4MnO8 (mp-770950) | 0.3078 | 0.069 | 4 |
LiLa4MnO8 (mp-769845) | 0.3218 | 0.069 | 4 |
LiLa4CoO8 (mp-767974) | 0.3279 | 0.026 | 4 |
LiLa4NiO8 (mp-19445) | 0.2510 | 0.011 | 4 |
Ti2B (mp-1071504) | 0.7376 | 0.715 | 2 |
SrLiLa3MnO8 (mp-767057) | 0.4215 | 0.019 | 5 |
SrLiLa3MnO8 (mp-779988) | 0.4216 | 0.025 | 5 |
SrLiLa3FeO8 (mp-767455) | 0.4028 | 0.010 | 5 |
SrLi4La15(CoO8)4 (mp-767969) | 0.3994 | 0.019 | 5 |
Sr5La5Cu(NiO5)4 (mp-690554) | 0.4312 | 0.044 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv As O |
Final Energy/Atom-4.8987 eV |
Corrected Energy-34.9931 eV
-34.9931 eV = -34.2908 eV (uncorrected energy) - 0.7023 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)