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 OrderingUnknown |
Formation Energy / Atom-1.111 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2SnS3 + SrS |
Band Gap0.398 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 MauguinP3221 [154] |
HallP 32 2" |
Point Group32 |
Crystal Systemtrigonal |
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.
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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> | <0 0 1> | 104.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 314.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 296.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 348.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 174.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 314.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 197.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 314.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 197.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 244.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 139.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 197.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 139.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 174.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 314.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 244.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 174.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 244.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 171.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 104.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 197.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 98.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 98.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 314.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 98.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 314.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 244.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 104.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 209.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 314.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 104.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 34.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 244.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 98.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 139.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 314.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 314.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 314.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 314.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 279.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 314.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 174.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 34.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 98.9 |
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 |
---|---|---|---|
BaCu2SnS4 (mp-17954) | 0.2248 | 0.000 | 4 |
BaCu2GeSe4 (mp-17252) | 0.3584 | 0.000 | 4 |
SrCu2SnS4 (mp-16988) | 0.0086 | 0.006 | 4 |
BaCu2GeS4 (mp-17947) | 0.3363 | 0.000 | 4 |
SrCu2GeS4 (mp-18685) | 0.3380 | 0.000 | 4 |
GeAs2 (mp-17524) | 0.7316 | 0.000 | 2 |
In4Te3 (mp-617281) | 0.7433 | 0.000 | 2 |
Si19Te8 (mp-31135) | 0.6874 | 0.035 | 2 |
Sn3P4 (mp-684588) | 0.6374 | 0.199 | 2 |
Mg(VN)2 (mvc-13450) | 0.6569 | 0.615 | 3 |
Cd4GeSe6 (mp-18163) | 0.6584 | 0.023 | 3 |
K3MnO4 (mp-19140) | 0.5941 | 0.000 | 3 |
K2Zn3O4 (mp-28371) | 0.5393 | 0.000 | 3 |
Rb2Zn3O4 (mp-29606) | 0.5296 | 0.000 | 3 |
Si (mp-644693) | 0.7147 | 0.414 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points14 |
U Values-- |
PseudopotentialsVASP PAW: S Cu_pv Sr_sv Sn_d |
Final Energy/Atom-4.5796 eV |
Corrected Energy-117.8726 eV
-117.8726 eV = -109.9111 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
|
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)