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-0.208 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.120 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. |
Density1.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3N5 + CS14 + N2 + C |
Band Gap3.265 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <1 0 1> | 118.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 333.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 244.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 266.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 333.3 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 280.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 280.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 333.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 159.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 272.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 318.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 318.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 238.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 333.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 318.1 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 256.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 200.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 318.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 333.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 333.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 81.5 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 272.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 -1> | 280.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 318.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 242.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 318.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 272.4 |
GaSe (mp-1943) | <1 0 1> | <1 0 -1> | 272.4 |
BN (mp-984) | <0 0 1> | <1 -1 1> | 256.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 242.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 159.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 333.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 333.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 -1 -1> | 243.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 -1> | 272.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 272.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 200.0 |
SiC (mp-7631) | <0 0 1> | <0 1 -1> | 280.0 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 242.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 318.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 155.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 238.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 244.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 333.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 333.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 318.1 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 272.4 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 118.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 333.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 200.0 |
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 |
---|---|---|---|
Rb2Si2O5 (mp-28971) | 0.7449 | 0.000 | 3 |
Cs2Si2O5 (mp-562345) | 0.7414 | 0.000 | 3 |
Si6Cl10O7 (mp-542214) | 0.6404 | 0.017 | 3 |
PNCl2 (mp-652364) | 0.7245 | 0.000 | 3 |
SiCl2O (mp-23079) | 0.6719 | 0.015 | 3 |
PC2S2N3 (mp-680326) | 0.7155 | 0.129 | 4 |
Cs2Al2P2O9 (mp-560387) | 0.6473 | 0.000 | 4 |
PC2S2N3 (mp-672315) | 0.6637 | 0.123 | 4 |
V2O5 (mp-775847) | 0.6417 | 0.011 | 2 |
V2O5 (mp-776041) | 0.7349 | 0.034 | 2 |
FeBN3O3F4 (mp-631397) | 0.7149 | 0.421 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P C S N |
Final Energy/Atom-7.0419 eV |
Corrected Energy-230.6474 eV
-230.6474 eV = -225.3397 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
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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)