Final Magnetic Moment0.090 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-0.181 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. |
Density5.60 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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationSEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.000 | 163.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.001 | 65.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.004 | 196.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.005 | 130.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.005 | 32.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.005 | 92.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.006 | 163.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.007 | 92.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.009 | 260.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.010 | 218.5 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.015 | 92.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.019 | 229.1 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.019 | 260.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.019 | 229.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 1> | 0.022 | 293.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.024 | 32.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.025 | 184.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.025 | 32.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.032 | 184.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.036 | 276.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.044 | 229.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.045 | 163.7 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 0.046 | 294.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.048 | 32.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.048 | 261.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.049 | 32.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.052 | 261.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.052 | 218.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.069 | 92.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.069 | 229.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.072 | 92.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.079 | 184.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.080 | 261.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.085 | 92.0 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.088 | 218.5 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.088 | 97.7 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.090 | 325.4 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.091 | 276.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.092 | 325.4 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.092 | 325.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.094 | 229.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.094 | 261.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.095 | 184.1 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.099 | 32.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 0.104 | 218.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.106 | 92.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.107 | 130.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.123 | 92.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.123 | 229.1 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.131 | 184.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
78 | 50 | 49 | 0 | 0 | 0 |
50 | 78 | 49 | 0 | 0 | 0 |
49 | 49 | 74 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.9 | -10 | -10.5 | 0 | 0 | 0 |
-10 | 25.9 | -10.5 | 0 | 0 | 0 |
-10.5 | -10.5 | 27.3 | 0 | 0 | 0 |
0 | 0 | 0 | 35.8 | 0 | 0 |
0 | 0 | 0 | 0 | 35.8 | 0 |
0 | 0 | 0 | 0 | 0 | 38.8 |
Shear Modulus GV22 GPa |
Bulk Modulus KV58 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR58 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH58 GPa |
Elastic Anisotropy0.60 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaZn3Se4 (mp-1084796) | 0.1546 | 0.130 | 3 |
AlB3N4 (mp-1019379) | 0.1427 | 0.361 | 3 |
Zn3CdS4 (mp-981379) | 0.1624 | 0.016 | 3 |
Cu3SbS4 (mp-5702) | 0.0922 | 0.000 | 3 |
Cu3SbS4 (mp-22171) | 0.1595 | 0.009 | 3 |
CdCu2SiTe4 (mp-1087540) | 0.0609 | 0.000 | 4 |
CoCu2SnS4 (mp-11770) | 0.0492 | 0.053 | 4 |
CoCu2SnS4 (mp-556504) | 0.0497 | 0.053 | 4 |
InFe2CuSe4 (mp-22611) | 0.0261 | 0.377 | 4 |
FeCu2SnSe4 (mp-22612) | 0.0561 | 0.180 | 4 |
FeO (mp-781777) | 0.2259 | 0.947 | 2 |
BC7 (mp-1080030) | 0.2161 | 0.243 | 2 |
BC5 (mp-1018649) | 0.1946 | 0.271 | 2 |
BC7 (mp-1079661) | 0.2151 | 0.239 | 2 |
BC5 (mp-1095514) | 0.1414 | 0.295 | 2 |
Sn (mp-949028) | 0.1903 | 0.012 | 1 |
Si (mp-971662) | 0.1888 | 0.062 | 1 |
C (mp-569517) | 0.2909 | 0.145 | 1 |
C (mp-569567) | 0.2925 | 0.144 | 1 |
Ge (mp-1091415) | 0.2907 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Sb Se |
Final Energy/Atom-3.9819 eV |
Corrected Energy-33.7435 eV
Uncorrected energy = -31.8555 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -33.7435 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)