Final Magnetic Moment5.001 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 / Atom-0.091 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density5.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuTe + MnSi + Te |
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 |
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] |
---|---|---|---|
C (mp-48) | <1 1 0> | <0 0 1> | 332.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 244.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 145.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 295.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 332.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 109.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 102.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 332.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 217.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 332.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 162.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 332.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 290.1 |
C (mp-48) | <1 0 0> | <1 0 0> | 290.1 |
C (mp-48) | <1 0 1> | <1 1 1> | 218.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 295.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 258.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 258.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 184.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 145.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 218.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 218.0 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 244.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 290.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 184.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 73.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 102.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 184.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 184.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 295.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 36.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 162.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 102.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 184.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 258.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 217.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 290.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 290.1 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 184.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 145.0 |
Au (mp-81) | <1 0 0> | <1 0 1> | 244.2 |
Au (mp-81) | <1 1 0> | <0 0 1> | 73.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 36.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 184.7 |
C (mp-66) | <1 1 0> | <1 0 1> | 162.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 295.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 205.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu2SiTe3 (mp-675120) | 0.0834 | 0.001 | 3 |
Cu2GeSe3 (mp-677105) | 0.0880 | 0.005 | 3 |
Cu3AsSe4 (mp-675626) | 0.0776 | 0.000 | 3 |
Ga4BiAs3 (mp-1079228) | 0.0783 | 0.060 | 3 |
Zn3CdSe4 (mp-1079034) | 0.0861 | 0.013 | 3 |
GaFe2AgTe4 (mp-1079848) | 0.0574 | 0.411 | 4 |
MnCu2SnS4 (mp-19722) | 0.0649 | 0.000 | 4 |
MnCu2SnS4 (mp-986979) | 0.0643 | 0.000 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.0538 | 0.000 | 4 |
ZnCu2SnS4 (mp-1079541) | 0.0584 | 0.000 | 4 |
BeP2 (mp-27148) | 0.1142 | 0.000 | 2 |
CuI (mp-673245) | 0.1218 | 0.008 | 2 |
BC7 (mp-1095030) | 0.1378 | 0.275 | 2 |
BC5 (mp-1095514) | 0.1026 | 0.295 | 2 |
SiGe (mp-1096549) | 0.1212 | 0.070 | 2 |
Sn (mp-949028) | 0.1456 | 0.030 | 1 |
C (mp-611448) | 0.1904 | 0.143 | 1 |
Si (mp-971662) | 0.1470 | 0.064 | 1 |
C (mp-616440) | 0.1910 | 0.141 | 1 |
C (mp-569567) | 0.1905 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Cu_pv Si Te |
Final Energy/Atom-4.5111 eV |
Corrected Energy-36.0892 eV
-36.0892 eV = -36.0892 eV (uncorrected energy)
|
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)