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-0.243 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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 ToCu2GeSe3 |
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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 1 1> | 280.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 163.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 163.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 164.7 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 284.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 164.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 164.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 189.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 189.9 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 281.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 134.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 247.1 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 247.1 |
C (mp-66) | <1 0 0> | <1 0 -1> | 189.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 268.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 313.2 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 223.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 94.9 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 284.8 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 313.2 |
Au (mp-81) | <1 1 0> | <1 0 0> | 247.1 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 313.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 247.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 141.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 179.0 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 223.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 223.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 189.9 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 313.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 247.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 281.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 223.7 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 223.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 -1> | 189.9 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 247.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 268.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 141.4 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 141.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 247.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 223.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 313.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 134.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 223.7 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 313.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 247.1 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 -1> | 284.8 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 313.2 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 247.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 247.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 284.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
104 | 36 | 35 | 0 | -0 | 0 |
36 | 105 | 40 | 0 | 9 | 0 |
35 | 40 | 105 | 0 | -9 | 0 |
0 | 0 | 0 | 30 | 0 | 8 |
-0 | 9 | -9 | 0 | 22 | 0 |
0 | 0 | 0 | 8 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.6 | -3 | -2.7 | 0 | 0.3 | 0 |
-3 | 13 | -4.7 | 0 | -7.6 | 0 |
-2.7 | -4.7 | 12.9 | 0 | 7.5 | 0 |
0 | 0 | 0 | 37.3 | 0 | -14.6 |
0.3 | -7.6 | 7.5 | 0 | 52 | 0 |
0 | 0 | 0 | -14.6 | 0 | 53 |
Shear Modulus GV28 GPa |
Bulk Modulus KV60 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR60 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH60 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu2SiTe3 (mp-675120) | 0.0359 | 0.001 | 3 |
In2AsSe (mp-676682) | 0.0622 | 0.136 | 3 |
Cu2GeS3 (mp-15252) | 0.0408 | 0.000 | 3 |
Cu2GeSe3 (mp-4728) | 0.0529 | 0.000 | 3 |
Ag2SnSe3 (mp-1096812) | 0.0593 | 0.000 | 3 |
GaFe2AgTe4 (mp-1079848) | 0.0798 | 0.221 | 4 |
MnCu2SnS4 (mp-19722) | 0.0823 | 0.000 | 4 |
MnCu2SnS4 (mp-986979) | 0.0785 | 0.000 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.0815 | 0.000 | 4 |
MnCu2SiTe4 (mp-1025540) | 0.0880 | 0.057 | 4 |
BeP2 (mp-27148) | 0.0675 | 0.000 | 2 |
CuI (mp-673245) | 0.0973 | 0.009 | 2 |
ZnTe (mp-571195) | 0.1246 | 0.003 | 2 |
BC5 (mp-1095514) | 0.1142 | 0.294 | 2 |
SiGe (mp-1096549) | 0.1051 | 0.020 | 2 |
Sn (mp-949028) | 0.1323 | 0.027 | 1 |
C (mp-611448) | 0.1947 | 0.142 | 1 |
Si (mp-971662) | 0.1347 | 0.063 | 1 |
C (mp-616440) | 0.1931 | 0.141 | 1 |
C (mp-569567) | 0.1941 | 0.174 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Ge_d Se |
Final Energy/Atom-4.1245 eV |
Corrected Energy-49.4940 eV
-49.4940 eV = -49.4940 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)