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 / Atom0.367 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.367 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Se + C |
Band Gap2.231 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 348.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 348.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 136.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 168.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 348.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 348.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 348.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 204.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 272.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 348.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 143.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 348.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 198.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 348.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 136.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 143.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 204.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 168.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 136.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 198.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 136.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 348.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 348.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 204.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 204.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 198.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 272.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 248.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 143.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 198.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 143.6 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 204.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 272.0 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 152.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 248.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 204.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 272.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 204.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 198.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 204.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 143.6 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 158.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 149.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 272.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 168.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 198.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 143.6 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 248.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 149.2 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 168.5 |
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 |
---|---|---|---|
CSeN (mp-638137) | 0.3825 | 0.445 | 3 |
SbN6Cl (mp-628690) | 0.6008 | 0.111 | 3 |
C2SN2 (mp-616463) | 0.4648 | 0.456 | 3 |
C2S3N2 (mp-540807) | 0.4087 | 0.296 | 3 |
C2SeN2 (mp-639826) | 0.3832 | 0.535 | 3 |
C2Se(SN)2 (mp-6615) | 0.3862 | 0.300 | 4 |
PdC2ClO2 (mp-615537) | 0.5029 | 0.347 | 4 |
PtCI2O (mp-558381) | 0.5229 | 0.088 | 4 |
RhC2IO2 (mp-630303) | 0.4604 | 0.170 | 4 |
HgC2(SeN)2 (mp-570211) | 0.4959 | 0.335 | 4 |
KAuC2(SN)2 (mp-641962) | 0.4469 | 0.127 | 5 |
RbAuC2(SN)2 (mp-641965) | 0.4307 | 0.110 | 5 |
NaH4CNO2 (mp-632685) | 0.7175 | 0.203 | 5 |
HgCSNCl (mp-559882) | 0.7124 | 0.170 | 5 |
CoH4C4(NCl2)2 (mp-709540) | 0.5684 | 1.201 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C Se N |
Final Energy/Atom-6.0393 eV |
Corrected Energy-177.6514 eV
Uncorrected energy = -169.0994 eV
Composition-based energy adjustment (-0.472 eV/atom x 12.0 atoms) = -5.6640 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -177.6514 eV
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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)