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-2.761 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density7.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrTaNO2 |
Band Gap1.494 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 233.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 161.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 221.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 233.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 164.0 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 233.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 171.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 46.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 233.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 46.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 342.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 221.6 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 264.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 327.9 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 233.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 46.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 262.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 46.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 164.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 241.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 262.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 147.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 221.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 140.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 164.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 93.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 221.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 46.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 295.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 57.1 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 327.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 342.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 262.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 57.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 279.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 164.0 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 186.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 342.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 171.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 46.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 229.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 114.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
210 | 96 | 103 | 0 | 11 | 0 |
96 | 301 | 88 | 0 | 4 | 0 |
103 | 88 | 285 | 0 | 10 | 0 |
0 | 0 | 0 | 64 | 0 | 2 |
11 | 4 | 10 | 0 | 98 | 0 |
0 | 0 | 0 | 2 | 0 | 94 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -1.5 | -1.8 | 0 | -0.4 | 0 |
-1.5 | 4 | -0.7 | 0 | 0.1 | 0 |
-1.8 | -0.7 | 4.4 | 0 | -0.2 | 0 |
0 | 0 | 0 | 15.6 | 0 | -0.3 |
-0.4 | 0.1 | -0.2 | 0 | 10.2 | 0 |
0 | 0 | 0 | -0.3 | 0 | 10.6 |
Shear Modulus GV85 GPa |
Bulk Modulus KV152 GPa |
Shear Modulus GR81 GPa |
Bulk Modulus KR149 GPa |
Shear Modulus GVRH83 GPa |
Bulk Modulus KVRH150 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaOsN3 (mp-989607) | 0.3915 | 0.037 | 3 |
MnTlCl3 (mp-30528) | 0.3809 | 0.024 | 3 |
SrNbO3 (mp-10339) | 0.3944 | 0.008 | 3 |
Ca3AsN (mp-4192) | 0.3800 | 0.000 | 3 |
EuAlO3 (mp-21455) | 0.4029 | 0.042 | 3 |
SrTaNO2 (mp-780737) | 0.3368 | 0.011 | 4 |
SrTaNO2 (mp-755488) | 0.4319 | 0.004 | 4 |
SrTaNO2 (mp-755441) | 0.3401 | 0.003 | 4 |
Sr2TaFeO6 (mp-31760) | 0.4270 | 0.000 | 4 |
Sr2CoWO6 (mp-561862) | 0.3824 | 0.118 | 4 |
La4Mn5Co(PbO9)2 (mp-743770) | 0.4643 | 5.949 | 5 |
Na2SrLa2Ti5O15 (mp-695243) | 0.4567 | 0.018 | 5 |
Sr3La7Mn7(FeO10)3 (mp-706341) | 0.4866 | 0.294 | 5 |
La5Mn7Co(PbO8)3 (mp-705288) | 0.4756 | 6.261 | 5 |
SrLaMnFeO6 (mp-705491) | 0.4222 | 0.087 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ta_pv N O |
Final Energy/Atom-8.7589 eV |
Corrected Energy-182.1171 eV
Uncorrected energy = -175.1771 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV
Corrected energy = -182.1171 eV
|
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)