Final Magnetic Moment3.565 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.205 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.216 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. |
Density8.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnZn3 + Mn |
Band Gap0.000 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 |
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> | 307.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 79.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 110.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 61.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 214.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 307.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 283.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 307.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 160.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 160.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 75.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 206.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 197.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 151.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 241.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 279.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 160.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 110.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 246.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 160.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 172.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 79.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 332.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 307.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 159.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 160.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 332.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 160.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 279.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 159.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 197.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 258.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 61.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 279.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 119.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 86.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 227.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 354.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 209.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 160.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 147.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 147.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 86.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 53.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 110.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 160.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 147.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
206 | 188 | 140 | 0 | 0 | 0 |
188 | 206 | 140 | 0 | 0 | 0 |
140 | 140 | 285 | 0 | 0 | 0 |
0 | 0 | 0 | 102 | 0 | 0 |
0 | 0 | 0 | 0 | 102 | 0 |
0 | 0 | 0 | 0 | 0 | 165 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
29 | -25.1 | -1.9 | 0 | 0 | 0 |
-25.1 | 29 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.4 | 0 | 0 | 0 |
0 | 0 | 0 | 9.8 | 0 | 0 |
0 | 0 | 0 | 0 | 9.8 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Shear Modulus GV89 GPa |
Bulk Modulus KV181 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR181 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH181 GPa |
Elastic Anisotropy8.26 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.1688 | 0.080 | 3 |
ZnCu2Ni (mp-30593) | 0.4406 | 0.005 | 3 |
MnGaFe2 (mp-1065753) | 0.1966 | 0.037 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4638 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4887 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.5225 | 0.193 | 4 |
Ti3Ga (mp-972069) | 0.0035 | 0.012 | 2 |
TlAu3 (mp-978969) | 0.0035 | 0.095 | 2 |
Hf3Tl (mp-976106) | 0.0035 | 0.014 | 2 |
PuIn (mp-21468) | 0.0035 | 0.000 | 2 |
Re3Ge (mp-974445) | 0.0001 | 0.384 | 2 |
Na (mp-974920) | 0.2267 | 0.005 | 1 |
Rb (mp-975519) | 0.1531 | 0.017 | 1 |
Ba (mp-1058581) | 0.2530 | 0.019 | 1 |
Tl (mp-151) | 0.2385 | 0.010 | 1 |
In (mp-1055994) | 0.1308 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Zn |
Final Energy/Atom-6.9810 eV |
Corrected Energy-27.9239 eV
-27.9239 eV = -27.9239 eV (uncorrected energy)
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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)