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-0.228 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.204 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. |
Density6.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInCuSe2 |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 154.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 216.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 154.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 68.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 271.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 136.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 85.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 278.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 154.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 216.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 247.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 302.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 203.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 60.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 136.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 242.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 154.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 256.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 85.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 216.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 308.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 154.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 278.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 256.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 68.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 216.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 308.9 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 256.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 154.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 247.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 278.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 171.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 154.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 154.4 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 273.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 278.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 216.2 |
BN (mp-984) | <1 0 0> | <1 1 0> | 256.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 171.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 171.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 216.2 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 121.1 |
Al (mp-134) | <1 1 0> | <1 0 1> | 68.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbAgS2 (mp-7962) | 0.1517 | 0.097 | 3 |
InAgSe2 (mp-686712) | 0.1400 | 0.112 | 3 |
LiInSe2 (mp-34489) | 0.1051 | 0.115 | 3 |
Li2BiO3 (mp-769002) | 0.1372 | 0.032 | 3 |
V2NO (mp-690555) | 0.1277 | 0.509 | 3 |
Li2NbVO4 (mp-771635) | 0.1503 | 0.109 | 4 |
Li2VO2F (mp-777778) | 0.1546 | 0.066 | 4 |
Li3Mn(FeO3)2 (mp-773292) | 0.1512 | 0.251 | 4 |
Li2TiNi2O5 (mp-776671) | 0.1527 | 0.045 | 4 |
Li3NiOF3 (mp-765893) | 0.1530 | 0.086 | 4 |
AgBr (mp-570301) | 0.2099 | 0.042 | 2 |
CdTe (mp-1066480) | 0.2690 | 0.182 | 2 |
RbN (mp-1066707) | 0.2415 | 1.513 | 2 |
SrN (mp-1078609) | 0.2338 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.1861 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6780 | 0.005 | 5 |
Hg (mp-982872) | 0.3296 | 0.020 | 1 |
Sb (mp-632286) | 0.3405 | 0.059 | 1 |
Se (mp-7755) | 0.3917 | 0.181 | 1 |
Te (mp-10654) | 0.3624 | 0.047 | 1 |
Te (mp-105) | 0.2300 | 0.047 | 1 |
Explore more synthesis descriptions for materials of composition InCuSe2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Cu_pv Se |
Final Energy/Atom-3.6885 eV |
Corrected Energy-29.5084 eV
-29.5084 eV = -29.5084 eV (uncorrected energy)
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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)