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-0.648 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.455 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. |
Density1.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHCNO + SCl2O + H4NCl + SCl + CO2 |
Band Gap2.625 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 1 0> | 64.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 264.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 320.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 248.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 178.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 256.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 248.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 89.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 310.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 124.3 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 178.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 310.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 186.5 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 268.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 310.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 256.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 310.8 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 268.0 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 268.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 248.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 310.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 192.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 124.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 115.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 320.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 124.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 310.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 248.6 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 116.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 192.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 186.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 64.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 256.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 268.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 320.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 192.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 64.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 178.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 186.5 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 310.8 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 230.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 320.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 192.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 310.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 291.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 115.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 248.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 310.8 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 310.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 310.8 |
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 |
---|---|---|---|
Si(H3C)4 (mp-978526) | 0.4455 | 0.039 | 3 |
Si(H3C)2 (mp-569770) | 0.4161 | 0.051 | 3 |
Li(H3N)4 (mp-707454) | 0.3947 | 0.018 | 3 |
GeH3Cl (mp-28369) | 0.4815 | 0.000 | 3 |
PCF3 (mp-556383) | 0.4021 | 0.597 | 3 |
SiH9C3Cl (mp-863018) | 0.3751 | 0.003 | 4 |
AlH3NCl3 (mp-759356) | 0.5308 | 0.000 | 4 |
BPH9C2 (mp-758984) | 0.3391 | 0.071 | 4 |
H8C2BrN (mp-568157) | 0.5367 | 0.049 | 4 |
SiH9C4F3 (mp-23750) | 0.3279 | 0.295 | 4 |
H34C19 (mp-866659) | 0.6372 | 0.060 | 2 |
H34C19 (mp-30168) | 0.6217 | 0.055 | 2 |
YbSi6H54(C6N)3 (mp-699393) | 0.4773 | 0.061 | 5 |
HgH3CSO3 (mp-738615) | 0.4521 | 0.230 | 5 |
InSi2As(H3C)8 (mp-568872) | 0.3691 | 0.073 | 5 |
GaSi2As(H3C)8 (mp-568873) | 0.4601 | 0.063 | 5 |
InSi2P(H3C)8 (mp-569070) | 0.3998 | 0.066 | 5 |
Si3PH27C9BrN2 (mp-567146) | 0.6445 | 0.115 | 6 |
HC2S2N(O2F3)2 (mp-707466) | 0.6416 | 0.218 | 6 |
NaH12C4S2BrO2 (mp-555975) | 0.6275 | 0.137 | 6 |
CdSi3PH27C9Br2 (mp-604998) | 0.5328 | 0.018 | 6 |
AlSiH9C3Cl2O (mp-24308) | 0.5087 | 0.000 | 6 |
SiPH18C6INCl (mp-738707) | 0.6639 | 0.083 | 7 |
PH9C3S2NClO4 (mp-559704) | 0.7276 | 0.339 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.6588 | 0.160 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C S N Cl O |
Final Energy/Atom-4.7846 eV |
Corrected Energy-199.6569 eV
-199.6569 eV = -191.3848 eV (uncorrected energy) - 8.2722 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)