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-0.604 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4C + H8Pt(NCl3)2 + C |
Band Gap2.170 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 176.3 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 236.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 315.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 125.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 217.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 217.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 289.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 251.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 210.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 217.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 236.5 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 210.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 105.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 289.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 210.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 144.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 107.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 289.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 210.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 217.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 217.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 315.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 210.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 289.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 217.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 144.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 72.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 217.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 289.9 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 214.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 236.5 |
C (mp-66) | <1 1 1> | <1 0 1> | 176.3 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 148.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 217.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 289.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 210.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 251.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 217.4 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 315.3 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 315.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 105.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 289.9 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 -1> | 210.0 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 144.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 217.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 193.1 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 105.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 217.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 251.3 |
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 |
---|---|---|---|
SiH8(NF3)2 (mp-759722) | 0.7452 | 0.000 | 4 |
MnH8(NF3)2 (mp-765326) | 0.7436 | 0.089 | 4 |
SbCSF11 (mp-558893) | 0.7028 | 0.069 | 4 |
GeH10(N2F3)2 (mp-695936) | 0.5559 | 0.069 | 4 |
AsCSF11 (mp-561235) | 0.6612 | 0.092 | 4 |
H6PbCI3N (mp-995227) | 0.5206 | 0.041 | 5 |
MnH8C2NCl3 (mp-567451) | 0.5219 | 0.055 | 5 |
MnH16C4(NCl2)2 (mp-568043) | 0.5113 | 0.034 | 5 |
CdH16C4(NCl2)2 (mp-568812) | 0.5046 | 0.034 | 5 |
InH24C6(Br2N)3 (mp-600242) | 0.4840 | 0.071 | 5 |
SiH21C6N2OF5 (mp-849790) | 0.6560 | 0.118 | 6 |
AsC4S2Cl2O2F13 (mp-560424) | 0.6543 | 0.226 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Pt C N Cl |
Final Energy/Atom-4.6818 eV |
Corrected Energy-135.7715 eV
-135.7715 eV = -135.7715 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)