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 / Atom0.449 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.449 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. |
Density2.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + C + Se |
Band Gap2.181 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 215.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 199.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 79.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 299.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 166.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 260.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 239.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 332.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 102.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 232.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 299.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 86.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 166.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 332.2 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 107.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 199.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 365.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 232.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 166.1 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 259.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 332.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 365.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 199.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 130.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 260.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 199.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 130.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 265.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 259.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 159.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 232.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 66.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 299.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 239.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 265.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 365.4 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 260.0 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 215.7 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 232.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 265.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 99.7 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 232.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 239.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 232.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 232.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 79.8 |
BN (mp-984) | <1 1 0> | <0 1 1> | 259.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 299.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 199.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 365.4 |
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 |
---|---|---|---|
SbN6Cl (mp-628690) | 0.6425 | 0.117 | 3 |
C2Se3N2 (mp-542699) | 0.3825 | 0.372 | 3 |
C2SN2 (mp-616463) | 0.4643 | 0.460 | 3 |
C2S3N2 (mp-540807) | 0.5913 | 0.301 | 3 |
C2SeN2 (mp-639826) | 0.3998 | 0.540 | 3 |
PdC2ClO2 (mp-615537) | 0.5106 | 0.342 | 4 |
PtCI2O (mp-558381) | 0.5763 | 0.089 | 4 |
RhC2IO2 (mp-630303) | 0.4651 | 0.172 | 4 |
HgC2(SeN)2 (mp-570211) | 0.5827 | 0.340 | 4 |
RhC2ClO2 (mp-654105) | 0.5741 | 0.136 | 4 |
H2S (mp-721582) | 0.7426 | 0.012 | 2 |
H2O (mp-684704) | 0.6870 | 0.088 | 2 |
SiSe2 (mp-568313) | 0.7405 | 0.699 | 2 |
KAuC2(SN)2 (mp-641962) | 0.6357 | 0.128 | 5 |
RbAuC2(SN)2 (mp-641965) | 0.6218 | 0.111 | 5 |
CoH4C4(NCl2)2 (mp-709540) | 0.5088 | 1.154 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C Se N |
Final Energy/Atom-6.4403 eV |
Corrected Energy-154.5667 eV
-154.5667 eV = -154.5667 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)