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-0.928 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density1.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.968 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <0 1 -1> | 245.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 163.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 223.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 285.7 |
AlN (mp-661) | <1 1 0> | <1 -1 -1> | 266.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 326.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 260.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 175.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 285.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 204.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 175.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 285.7 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 260.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 285.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 262.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 204.1 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 249.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 204.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 166.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 87.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 285.7 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 175.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 204.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 204.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 204.1 |
BN (mp-984) | <1 0 0> | <1 -1 0> | 172.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 285.7 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 -1> | 245.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 204.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 285.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 166.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 175.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 285.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 297.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 204.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 326.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 285.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 -1 -1> | 266.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 244.9 |
LiTaO3 (mp-3666) | <1 1 1> | <0 1 -1> | 245.6 |
TiO2 (mp-2657) | <1 0 0> | <1 -1 0> | 259.0 |
TiO2 (mp-2657) | <1 0 1> | <1 -1 0> | 259.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 175.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 285.7 |
C (mp-66) | <1 1 0> | <1 0 -1> | 249.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 285.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 285.7 |
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 |
---|---|---|---|
Pb3NO6 (mp-867984) | 0.6619 | 0.119 | 3 |
H13(C5N)2 (mp-605048) | 0.7237 | 0.146 | 3 |
Cs3BO3 (mp-1019608) | 0.7432 | 0.000 | 3 |
H9C8NO2 (mp-998880) | 0.6248 | 0.145 | 4 |
H9CN5Cl2 (mp-759603) | 0.5310 | 0.140 | 4 |
H8C3N2O (mp-559139) | 0.6054 | 0.093 | 4 |
H9C3N3O2 (mp-556151) | 0.6100 | 0.077 | 4 |
H8C3SN2 (mp-600371) | 0.6379 | 0.095 | 4 |
HC (mp-995197) | 0.5620 | 0.109 | 2 |
HgH12C2(Br2N3)2 (mp-23835) | 0.4548 | 0.002 | 5 |
H6CSBrN3 (mp-703380) | 0.5632 | 0.141 | 5 |
ZnH12C2(N3Cl2)2 (mp-707960) | 0.4376 | 0.000 | 5 |
NiH4C2(S2N)2 (mp-600159) | 0.5699 | 0.085 | 5 |
ZnH14C2(N2Cl)4 (mp-603910) | 0.4577 | 0.060 | 5 |
CuH4C2S2N2Cl (mp-721604) | 0.4900 | 0.114 | 6 |
PH15C18INCl2 (mp-601200) | 0.6584 | 0.223 | 6 |
ZnH16C6S2(N2Cl)2 (mp-722401) | 0.5635 | 0.118 | 6 |
P2H6C5N2Cl4O (mp-605047) | 0.6707 | 0.401 | 6 |
VPH6C2N3O7 (mp-743915) | 0.5352 | 0.100 | 6 |
PH9C3S2NClO4 (mp-559704) | 0.6973 | 0.339 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.6990 | 0.343 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn H C N Cl O |
Final Energy/Atom-5.5829 eV |
Corrected Energy-214.9593 eV
-214.9593 eV = -212.1502 eV (uncorrected energy) - 2.8092 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)