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-0.831 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. |
Density7.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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> | 75.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 214.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 53.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 225.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 75.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 240.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 265.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 151.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 135.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 267.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 45.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 151.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 315.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 285.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 214.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 340.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 53.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 240.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 195.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 210.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 227.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 214.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 160.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 53.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 113.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 162.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 135.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 267.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 135.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 255.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 113.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 346.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 162.9 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 203.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 255.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 113.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 203.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 162.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 300.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 240.7 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 278.0 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 122.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
252 | 93 | 98 | 0 | 0 | 0 |
93 | 252 | 98 | 0 | 0 | 0 |
98 | 98 | 225 | 0 | 0 | 0 |
0 | 0 | 0 | 110 | 0 | 0 |
0 | 0 | 0 | 0 | 110 | 0 |
0 | 0 | 0 | 0 | 0 | 117 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.1 | -1.2 | -1.7 | 0 | 0 | 0 |
-1.2 | 5.1 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 9.1 | 0 | 0 |
0 | 0 | 0 | 0 | 9.1 | 0 |
0 | 0 | 0 | 0 | 0 | 8.6 |
Shear Modulus GV97 GPa |
Bulk Modulus KV145 GPa |
Shear Modulus GR92 GPa |
Bulk Modulus KR145 GPa |
Shear Modulus GVRH94 GPa |
Bulk Modulus KVRH145 GPa |
Elastic Anisotropy0.25 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Er(CoSi)2 (mp-3239) | 0.0203 | 0.000 | 3 |
Ho(CoSi)2 (mp-5835) | 0.0112 | 0.000 | 3 |
Gd(CoSi)2 (mp-542985) | 0.0271 | 0.000 | 3 |
Y(CoSi)2 (mp-5129) | 0.0078 | 0.000 | 3 |
Tb(CoSi)2 (mp-3292) | 0.0118 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.5215 | 0.000 | 4 |
CaGa4 (mp-1976) | 0.2512 | 0.000 | 2 |
SrAl4 (mp-2775) | 0.2027 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.2541 | 0.000 | 2 |
BaAl4 (mp-1903) | 0.1475 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.2517 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Co Si |
Final Energy/Atom-6.7654 eV |
Corrected Energy-33.6848 eV
Uncorrected energy = -33.8268 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -33.6848 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)