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-1.132 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. |
Density5.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.876 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 220.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 290.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 233.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 220.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 339.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 220.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 271.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 225.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 225.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 203.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 225.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 145.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 271.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 291.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 254.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 290.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 290.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 193.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 271.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 339.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 327.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 257.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 118.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 203.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 109.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 223.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 220.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 354.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 203.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 161.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 327.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 257.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 290.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 167.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 118.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 290.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 271.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 291.3 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 111.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 161.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
82 | 30 | 34 | -4 | 0 | 0 |
30 | 82 | 34 | 4 | 0 | 0 |
34 | 34 | 88 | 0 | 0 | 0 |
-4 | 4 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | -4 |
0 | 0 | 0 | 0 | -4 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.8 | -4.1 | -4.6 | 5 | 0 | 0 |
-4.1 | 15.8 | -4.6 | -5 | 0 | 0 |
-4.6 | -4.6 | 14.9 | 0 | 0 | 0 |
5 | -5 | 0 | 71.1 | 0 | 0 |
0 | 0 | 0 | 0 | 71.1 | 10 |
0 | 0 | 0 | 0 | 10 | 39.7 |
Shear Modulus GV21 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR50 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy0.57 |
Poisson's Ratio0.32 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.62 | -0.00 | 0.00 |
-0.00 | 7.62 | 0.00 |
0.00 | 0.00 | 7.27 |
Dielectric Tensor εij (total) |
||
---|---|---|
21.34 | -0.00 | 0.00 |
-0.00 | 21.34 | 0.00 |
0.00 | 0.00 | 16.62 |
Polycrystalline dielectric constant
εpoly∞
7.51
|
Polycrystalline dielectric constant
εpoly
19.77
|
Refractive Index n2.74 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(MgSb)2 (mp-9566) | 0.0522 | 0.000 | 3 |
Yb(CuS)2 (mp-1080149) | 0.1151 | 0.000 | 3 |
Ba(MgBi)2 (mp-29209) | 0.1197 | 0.000 | 3 |
Eu(MgSb)2 (mp-582736) | 0.0979 | 0.000 | 3 |
Sr(MgBi)2 (mp-1069695) | 0.0813 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.3537 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.3206 | 0.124 | 4 |
Bi2O3 (mp-1017552) | 0.1938 | 0.071 | 2 |
Pu2O3 (mp-21423) | 0.2696 | 0.073 | 2 |
Ce2O3 (mp-2721) | 0.2936 | 0.044 | 2 |
U2N3 (mp-973) | 0.3059 | 0.013 | 2 |
Ce2O3 (mp-906096) | 0.3080 | 0.044 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ag S |
Final Energy/Atom-4.0385 eV |
Corrected Energy-21.5192 eV
-21.5192 eV = -20.1923 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)