Final Magnetic Moment0.001 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-0.369 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density5.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu5Sn2Se7 + CdSe + SnSe |
Band Gap0.173 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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.004 | 279.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.004 | 209.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.005 | 314.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.008 | 274.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.011 | 35.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.012 | 174.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.019 | 174.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.022 | 174.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.026 | 314.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.026 | 244.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.029 | 174.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.035 | 279.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.039 | 244.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.041 | 137.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.041 | 137.2 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.045 | 206.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.045 | 174.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.046 | 35.0 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.053 | 314.8 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.058 | 314.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.064 | 231.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.066 | 291.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.071 | 209.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.074 | 279.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.074 | 174.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.078 | 279.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.080 | 97.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.085 | 174.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.095 | 314.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.096 | 35.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.100 | 314.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.102 | 69.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.109 | 349.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.112 | 77.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.113 | 244.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.118 | 244.8 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.125 | 137.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.130 | 314.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.133 | 97.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.135 | 349.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 0.137 | 154.0 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.143 | 231.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.152 | 174.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.157 | 139.9 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.160 | 314.8 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 0.160 | 231.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.162 | 314.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.164 | 231.0 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.165 | 77.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.173 | 174.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
70 | 45 | 43 | 0 | 0 | 0 |
45 | 70 | 43 | 0 | 0 | 0 |
43 | 43 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
28.8 | -11.7 | -11.1 | 0 | 0 | 0 |
-11.7 | 28.8 | -11.1 | 0 | 0 | 0 |
-11.1 | -11.1 | 29.3 | 0 | 0 | 0 |
0 | 0 | 0 | 35.4 | 0 | 0 |
0 | 0 | 0 | 0 | 35.4 | 0 |
0 | 0 | 0 | 0 | 0 | 33.5 |
Shear Modulus GV22 GPa |
Bulk Modulus KV52 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR52 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH52 GPa |
Elastic Anisotropy0.90 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCdS2 (mp-971712) | 0.1177 | 0.018 | 3 |
Ga2BiAs (mp-1018076) | 0.1367 | 0.064 | 3 |
BeGeAs2 (mp-1009088) | 0.1381 | 0.000 | 3 |
InCuSe2 (mp-22811) | 0.1402 | 0.000 | 3 |
InCuTe2 (mp-22261) | 0.1406 | 0.000 | 3 |
CdCu2SnTe4 (mp-1091413) | 0.0924 | 0.011 | 4 |
Cu2SnHgS4 (mp-1025467) | 0.0786 | 0.000 | 4 |
MnCu2SnTe4 (mp-1025532) | 0.0808 | 0.000 | 4 |
CdCu2SnS4 (mp-1078292) | 0.0567 | 0.000 | 4 |
Cu2SnHgSe4 (mp-16566) | 0.0573 | 0.000 | 4 |
BeP2 (mp-27148) | 0.2178 | 0.000 | 2 |
CuI (mp-673245) | 0.2136 | 0.008 | 2 |
PdN (mp-1018018) | 0.2285 | 0.863 | 2 |
BC5 (mp-1018649) | 0.2255 | 0.271 | 2 |
BC5 (mp-1095514) | 0.1791 | 0.295 | 2 |
Sn (mp-949028) | 0.2139 | 0.030 | 1 |
Si (mp-971662) | 0.2145 | 0.064 | 1 |
C (mp-569517) | 0.3155 | 0.145 | 1 |
C (mp-611426) | 0.3152 | 0.146 | 1 |
Ge (mp-1091415) | 0.3160 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Cu_pv Sn_d Se |
Final Energy/Atom-3.7579 eV |
Corrected Energy-30.0633 eV
-30.0633 eV = -30.0633 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)