Final Magnetic Moment5.089 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.707 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density1.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNClO3 + NClO + CoCl2 + Cl2O |
Band Gap0.000 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 246.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 246.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 153.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 246.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 106.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 164.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 134.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 213.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 164.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.2 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 134.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 246.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 164.5 |
BN (mp-984) | <1 1 0> | <0 1 1> | 134.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 164.5 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 137.2 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 246.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 246.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 82.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 82.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 164.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 213.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 246.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 246.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 153.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 164.5 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 134.9 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 213.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 164.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 134.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 137.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 164.5 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 213.8 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 246.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 153.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 109.8 |
CdSe (mp-2691) | <1 1 1> | <0 1 1> | 134.9 |
C (mp-48) | <0 0 1> | <1 1 1> | 173.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 219.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 246.7 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 134.9 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 164.5 |
GaSb (mp-1156) | <1 1 1> | <0 1 1> | 134.9 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 164.5 |
Cu (mp-30) | <1 1 1> | <0 1 1> | 134.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 246.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 246.7 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 164.5 |
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 |
---|---|---|---|
H4N2O3 (mp-23790) | 0.5716 | 0.190 | 3 |
B4PF9 (mp-27426) | 0.4712 | 0.226 | 3 |
Si3H9N (mp-24026) | 0.3571 | 0.026 | 3 |
H4N2O3 (mp-632734) | 0.4887 | 0.166 | 3 |
H4N2O3 (mp-696659) | 0.5240 | 0.180 | 3 |
H8C3N2O (mp-559139) | 0.5624 | 0.093 | 4 |
H14C5(SN)2 (mp-557333) | 0.5220 | 0.102 | 4 |
HgC2O2F3 (mp-558982) | 0.4597 | 0.127 | 4 |
H8C3SN2 (mp-600371) | 0.4881 | 0.095 | 4 |
H8C3SeN2 (mp-600366) | 0.5420 | 0.115 | 4 |
HC (mp-995197) | 0.6565 | 0.109 | 2 |
CF2 (mp-559432) | 0.3846 | 0.245 | 2 |
BH6CN3F4 (mp-862539) | 0.6320 | 0.000 | 5 |
B3H60C16(NO)12 (mp-677715) | 0.5987 | 0.123 | 5 |
CrH18C5(NO)4 (mp-868120) | 0.6186 | 0.174 | 5 |
K3ZnNCl4O3 (mp-559309) | 0.6486 | 0.000 | 5 |
C3ICl(OF3)2 (mp-554739) | 0.5514 | 0.197 | 5 |
CsBC3NO2F9 (mp-559063) | 0.4487 | 0.486 | 6 |
P2H6C4N2Cl2O (mp-557379) | 0.6058 | 0.307 | 6 |
CsBC3NOF9 (mp-555532) | 0.5916 | 0.475 | 6 |
ZnH12C2S2(N3O4)2 (mp-696851) | 0.6261 | 0.020 | 6 |
P2H6C5N2Cl4O (mp-605047) | 0.6035 | 0.401 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.6590 | 0.405 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.5468 | 0.382 | 7 |
PH9C3S2NClO4 (mp-559704) | 0.5202 | 0.339 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.6232 | 0.343 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.6064 | 0.160 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co N Cl O |
Final Energy/Atom-4.1447 eV |
Corrected Energy-165.1329 eV
-165.1329 eV = -149.2095 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 7.4960 eV (MP Advanced 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)