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-0.359 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. |
Density5.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2GeSe3 + ZnSe |
Band Gap0.007 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†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 319.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 191.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 255.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 287.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 71.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 255.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 287.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 142.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 180.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 214.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 127.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 159.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 159.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 90.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 71.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 159.8 |
BN (mp-984) | <1 0 0> | <1 1 1> | 95.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 180.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 90.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 285.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 95.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 319.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 159.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 90.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 223.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 287.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 180.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 90.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 287.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 90.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 223.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 319.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 319.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 255.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 32.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 71.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 223.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 71.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 223.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 287.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 223.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 214.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | 33 | 36 | 0 | 0 | 0 |
33 | 69 | 36 | 0 | 0 | 0 |
36 | 36 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.3 | -6.2 | -7.6 | 0 | 0 | 0 |
-6.2 | 21.3 | -7.6 | 0 | 0 | 0 |
-7.6 | -7.6 | 21.3 | 0 | 0 | 0 |
0 | 0 | 0 | 26.5 | 0 | 0 |
0 | 0 | 0 | 0 | 26.5 | 0 |
0 | 0 | 0 | 0 | 0 | 29.7 |
Shear Modulus GV29 GPa |
Bulk Modulus KV47 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR47 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH47 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu3AsSe4 (mp-675626) | 0.0399 | 0.000 | 3 |
In4As3Se (mp-685956) | 0.0452 | 0.066 | 3 |
Cu3AsS4 (mp-20545) | 0.0466 | 0.004 | 3 |
BC2N (mp-1079201) | 0.0431 | 0.888 | 3 |
Al3GaN4 (mp-1019378) | 0.0427 | 0.019 | 3 |
ZnCu2GeS4 (mp-6408) | 0.0404 | 0.000 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.0560 | 0.000 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0446 | 0.004 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0416 | 0.038 | 4 |
ZnCu2GeTe4 (mp-12854) | 0.0581 | 0.004 | 4 |
BeP2 (mp-27148) | 0.0869 | 0.000 | 2 |
Si7Ge (mp-1094056) | 0.0777 | 0.010 | 2 |
LiN (mp-1059612) | 0.1043 | 1.410 | 2 |
BC7 (mp-1095030) | 0.0521 | 0.274 | 2 |
SiGe (mp-1096549) | 0.0505 | 0.020 | 2 |
Si (mp-149) | 0.1182 | 0.000 | 1 |
Sn (mp-117) | 0.1182 | 0.000 | 1 |
C (mp-66) | 0.1182 | 0.135 | 1 |
Ge (mp-32) | 0.1182 | 0.000 | 1 |
Se (mp-12771) | 0.1182 | 0.509 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Cu_pv Ge_d Se |
Final Energy/Atom-3.8656 eV |
Corrected Energy-30.9247 eV
-30.9247 eV = -30.9247 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)