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-0.722 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density4.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu7S4 + Na3(CuS)4 + 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 274.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 156.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 245.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 274.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 122.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 157.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 353.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 184.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 306.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 247.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 274.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 245.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 247.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 247.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 168.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 245.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 117.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 164.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 184.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 157.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 353.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 117.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 196.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 353.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 184.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 156.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 196.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 306.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 157.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 117.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 247.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 274.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 196.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 274.8 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 274.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 245.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 245.3 |
BN (mp-984) | <1 0 1> | <1 1 0> | 161.6 |
BN (mp-984) | <1 1 0> | <1 0 1> | 164.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 274.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 274.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 353.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 184.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 245.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 245.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 306.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 196.3 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2Ag4S3 (mp-7494) | 0.2834 | 0.000 | 3 |
Li2Cu4S3 (mp-756163) | 0.5373 | 0.036 | 3 |
K2Ag4Se3 (mp-573891) | 0.3384 | 0.000 | 3 |
Rb2Ag4S3 (mp-510240) | 0.4270 | 0.000 | 3 |
Na7(Cu6S5)2 (mp-28807) | 0.5041 | 0.001 | 3 |
Ce3NbS3O4 (mp-683997) | 0.6616 | 0.067 | 4 |
Gd3NbS3O4 (mp-510057) | 0.6711 | 0.062 | 4 |
Sm3NbS3O4 (mp-16135) | 0.6922 | 0.004 | 4 |
Mg2Si3 (mp-1073013) | 0.5878 | 0.192 | 2 |
Mg2Si3 (mp-1073224) | 0.6172 | 0.182 | 2 |
MgSi2 (mp-1073313) | 0.6052 | 0.212 | 2 |
Mg4Si3 (mp-1074408) | 0.6191 | 0.155 | 2 |
Mg3Si4 (mp-1074924) | 0.5708 | 0.208 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cu_pv S |
Final Energy/Atom-3.9935 eV |
Corrected Energy-75.8633 eV
-75.8633 eV = -71.8825 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)
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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)