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-0.281 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. |
Density5.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.242 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†
|
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 279.4 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 205.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 345.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 159.3 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 271.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 172.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 129.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 215.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 93.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 258.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 129.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 345.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 318.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 301.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 239.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 129.4 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 239.0 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 239.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 215.7 |
BN (mp-984) | <1 0 1> | <0 1 1> | 181.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 172.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 345.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 129.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 258.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 215.7 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 129.4 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 301.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 301.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 345.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 239.0 |
C (mp-66) | <1 1 0> | <0 1 0> | 345.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 186.3 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 215.7 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 271.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 301.9 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 215.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 301.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 159.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 215.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 215.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 172.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 215.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 345.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 215.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 215.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 186.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 129.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 318.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 239.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 258.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 39 | 36 | 0 | 1 | 0 |
39 | 115 | 42 | 0 | 10 | 0 |
36 | 42 | 110 | 0 | -9 | 0 |
0 | 0 | 0 | 31 | 0 | 9 |
1 | 10 | -9 | 0 | 23 | 0 |
0 | 0 | 0 | 9 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11 | -2.8 | -2.5 | 0 | -0.2 | 0 |
-2.8 | 11.8 | -4.2 | 0 | -6.8 | 0 |
-2.5 | -4.2 | 12.1 | 0 | 6.8 | 0 |
0 | 0 | 0 | 36 | 0 | -12.8 |
-0.2 | -6.8 | 6.8 | 0 | 49.2 | 0 |
0 | 0 | 0 | -12.8 | 0 | 44.6 |
Shear Modulus GV30 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR63 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH63 GPa |
Elastic Anisotropy0.72 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu2GeTe3 (mp-674953) | 0.0827 | 0.007 | 3 |
Cu2GeS3 (mp-15252) | 0.0846 | 0.001 | 3 |
Cu2SiS3 (mp-15895) | 0.0785 | 0.009 | 3 |
Cu2GeSe3 (mp-4728) | 0.1001 | 0.000 | 3 |
Ag2SnSe3 (mp-1096812) | 0.0850 | 0.000 | 3 |
MnCu2SnSe4 (mp-22400) | 0.1325 | 0.000 | 4 |
GaFe2AgTe4 (mp-1079848) | 0.1334 | 0.411 | 4 |
MnCu2SnS4 (mp-19722) | 0.1291 | 0.000 | 4 |
MnCu2SnS4 (mp-986979) | 0.1308 | 0.000 | 4 |
ZnCu2SnS4 (mp-1025500) | 0.1268 | 0.003 | 4 |
BeP2 (mp-27148) | 0.1139 | 0.000 | 2 |
CuI (mp-673245) | 0.1010 | 0.008 | 2 |
ZnTe (mp-571195) | 0.1496 | 0.004 | 2 |
BC5 (mp-1095514) | 0.1324 | 0.295 | 2 |
SiGe (mp-1096549) | 0.1665 | 0.070 | 2 |
Sn (mp-949028) | 0.1674 | 0.030 | 1 |
C (mp-611448) | 0.2473 | 0.143 | 1 |
Si (mp-971662) | 0.1684 | 0.064 | 1 |
C (mp-569517) | 0.2475 | 0.145 | 1 |
C (mp-611426) | 0.2419 | 0.146 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Si Se |
Final Energy/Atom-4.2998 eV |
Corrected Energy-51.5972 eV
-51.5972 eV = -51.5972 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)