Final Magnetic Moment0.002 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-0.514 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.185 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. |
Density4.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2GeS3 + FeS |
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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 238.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 85.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 168.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 188.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 56.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 125.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 253.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 255.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 188.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 336.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 158.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 238.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 255.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 253.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 280.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 341.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 255.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 188.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.1 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 251.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 227.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 198.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 158.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 188.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 312.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 224.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 238.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 158.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 142.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 84.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 198.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 224.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 224.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 168.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 85.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 224.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 253.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 314.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 198.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 227.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 142.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 224.6 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 312.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 142.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 113.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 224.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 112.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnGeAs2 (mp-4008) | 0.0141 | 0.000 | 3 |
MgSnP2 (mp-1009083) | 0.0138 | 0.006 | 3 |
CdSnSb2 (mp-10063) | 0.0091 | 0.000 | 3 |
AlCuSe2 (mp-8016) | 0.0087 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0120 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0154 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0264 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0341 | 0.055 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0764 | 0.005 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0697 | 0.035 | 4 |
ZrO (mp-33088) | 0.0260 | 0.424 | 2 |
CoO (mp-557513) | 0.0260 | 0.000 | 2 |
ZnNi (mp-567903) | 0.0260 | 1.083 | 2 |
CuS (mp-760381) | 0.0241 | 0.013 | 2 |
CoO (mp-24864) | 0.0260 | 0.000 | 2 |
Si (mp-149) | 0.0260 | 0.000 | 1 |
Sn (mp-117) | 0.0260 | 0.000 | 1 |
C (mp-66) | 0.0260 | 0.136 | 1 |
Ge (mp-32) | 0.0260 | 0.000 | 1 |
Se (mp-12771) | 0.0260 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Cu_pv Ge_d S |
Final Energy/Atom-4.9115 eV |
Corrected Energy-41.3039 eV
Uncorrected energy = -39.2919 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -41.3039 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)