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-0.970 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density1.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH8S(NO2)2 + H3C3N5 + HCNO + CS14 + N2 |
Band Gap5.122 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 237.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 168.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 235.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 237.1 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 191.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 226.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 189.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 189.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 237.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 284.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 316.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 337.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 255.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 284.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 313.3 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 205.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 205.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 255.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 224.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 220.0 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 162.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 316.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 275.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 223.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 224.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 156.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 1> | 243.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 298.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 189.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 224.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 331.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.7 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 275.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 316.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 180.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 319.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 298.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 226.2 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 1> | 162.2 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 94.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 135.7 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 220.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 316.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 -1> | 220.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 316.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 281.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 237.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 189.7 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 76.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 271.4 |
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-24834) | 0.4915 | 0.161 | 3 |
H10SeO8 (mp-774848) | 0.6746 | 0.000 | 3 |
H4N2O3 (mp-707104) | 0.5408 | 0.171 | 3 |
PHN2 (mp-697139) | 0.6953 | 0.000 | 3 |
H4N2O3 (mp-632734) | 0.7027 | 0.167 | 3 |
BeH8SO8 (mp-23996) | 0.5251 | 0.000 | 4 |
BeH8(NO5)2 (mp-706913) | 0.5005 | 0.000 | 4 |
BeH8SeO8 (mp-708961) | 0.4687 | 0.000 | 4 |
H10C2N2O5 (mp-697408) | 0.5195 | 0.026 | 4 |
H5CNO2 (mp-555229) | 0.5337 | 0.047 | 4 |
C2F (mp-683965) | 0.7393 | 0.242 | 2 |
C7F3 (mp-645316) | 0.7076 | 0.255 | 2 |
C37F21 (mp-555948) | 0.7256 | 0.233 | 2 |
ReH6CN3O4 (mp-974606) | 0.4963 | 0.012 | 5 |
Li3TlPCO7 (mp-771334) | 0.5421 | 0.110 | 5 |
H7CSN3O4 (mp-735063) | 0.5083 | 0.032 | 5 |
Zn8B4H3O15F (mp-676956) | 0.5579 | 0.016 | 5 |
PH9C2N4O5 (mp-707958) | 0.4315 | 0.014 | 5 |
ZnPH7C2N4O5 (mp-699466) | 0.5615 | 0.017 | 6 |
ZnPH5C2N4O3 (mp-766204) | 0.5886 | 0.084 | 6 |
SnH4C2NO4F (mp-561270) | 0.5121 | 0.053 | 6 |
ZnP2H14C2(NO)6 (mp-757310) | 0.4580 | 0.050 | 6 |
ZnH12C3S4(N3O2)2 (mp-774708) | 0.4920 | 0.043 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.5306 | 0.403 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.7158 | 0.381 | 7 |
KPH5C2SN3O4 (mp-722316) | 0.7065 | 0.058 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.7449 | 0.079 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C S N O |
Final Energy/Atom-5.8213 eV |
Corrected Energy-216.5130 eV
-216.5130 eV = -209.5677 eV (uncorrected energy) - 6.9452 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)