Final Magnetic Moment0.006 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-0.021 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.245 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. |
Density5.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeSe2 + Cu |
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 MauguinP42m [111] |
HallP 4 2 |
Point Group42m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 214.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 173.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 149.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 149.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 128.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 153.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 214.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 337.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 86.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 42.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 52.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 92.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 149.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 171.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 210.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 130.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 89.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 210.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 86.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 268.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 85.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 299.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 337.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 276.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 238.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 171.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 30.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 42.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 208.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 214.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 210.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 92.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 128.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 214.7 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 347.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 92.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 128.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 130.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 92.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 216.9 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 315.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 299.5 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 130.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 92.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 210.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 299.5 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 256.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 337.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
48 | 17 | 19 | 0 | 0 | 0 |
17 | 48 | 19 | 0 | 0 | 0 |
19 | 19 | 44 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.9 | -5.5 | -8.7 | 0 | 0 | 0 |
-5.5 | 25.9 | -8.7 | 0 | 0 | 0 |
-8.7 | -8.7 | 29.9 | 0 | 0 | 0 |
0 | 0 | 0 | 73.7 | 0 | 0 |
0 | 0 | 0 | 0 | 73.7 | 0 |
0 | 0 | 0 | 0 | 0 | 84.5 |
Shear Modulus GV14 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.29 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Cu_pv Se |
Final Energy/Atom-4.9115 eV |
Corrected Energy-41.1803 eV
Uncorrected energy = -39.2923 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -41.1803 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)