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-0.599 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density4.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaSbSe2 |
Band Gap0.437 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%)
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) | <1 0 0> | <0 0 1> | 203.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 203.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 305.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 271.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 305.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 203.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 271.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 210.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 169.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 210.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 305.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 298.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 210.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 271.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 70.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 169.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 237.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 169.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 271.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 70.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 169.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 271.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 312.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 99.4 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 234.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 271.8 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 234.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 271.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 305.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 271.8 |
BN (mp-984) | <1 1 0> | <1 0 1> | 312.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 237.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 305.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 34.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 70.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 169.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 305.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 210.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 135.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TbAgSe2 (mp-979271) | 0.1025 | 0.031 | 3 |
InAgSe2 (mp-686712) | 0.1107 | 0.112 | 3 |
AgSbS2 (mp-34371) | 0.0702 | 0.061 | 3 |
NaBiSe2 (mp-35015) | 0.0504 | 0.046 | 3 |
InAgSe2 (mp-35071) | 0.0934 | 0.110 | 3 |
Li4Co3O3F4 (mp-763954) | 0.1355 | 0.083 | 4 |
Li3CoOF3 (mp-764050) | 0.1355 | 0.057 | 4 |
Li5CoOF5 (mp-763944) | 0.1516 | 0.034 | 4 |
Li4CoOF4 (mp-765685) | 0.1448 | 0.049 | 4 |
LiTe3 (mp-27466) | 0.2548 | 0.009 | 2 |
AgBr (mp-570301) | 0.3175 | 0.042 | 2 |
KN (mp-1064647) | 0.3180 | 1.464 | 2 |
SrN (mp-1078609) | 0.2648 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.2417 | 0.128 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7194 | 0.005 | 5 |
Hg (mp-982872) | 0.3594 | 0.020 | 1 |
Se (mp-7755) | 0.3949 | 0.181 | 1 |
Te (mp-10654) | 0.3728 | 0.047 | 1 |
Te (mp-105) | 0.2846 | 0.047 | 1 |
P (mp-53) | 0.4095 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sb Se |
Final Energy/Atom-3.7094 eV |
Corrected Energy-29.6751 eV
-29.6751 eV = -29.6751 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)