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-0.344 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density1.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4C + H4IN + C |
Band Gap4.315 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 308.7 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 203.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 197.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 94.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 237.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 218.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 79.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 47.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 203.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 332.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 189.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 237.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 94.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 135.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 308.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 237.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 79.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 61.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 237.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 197.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 306.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 185.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 197.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 94.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 355.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 135.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 306.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 197.5 |
TePb (mp-19717) | <1 1 0> | <1 1 -1> | 313.5 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 135.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 197.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 118.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 86.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 237.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 218.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 237.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 306.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 284.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 135.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 189.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 142.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 284.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 185.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 197.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 258.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 185.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 197.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 172.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 183.6 |
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 |
---|---|---|---|
ReClO3 (mp-974724) | 0.3481 | 0.000 | 3 |
BH6N (mp-35082) | 0.4860 | 0.001 | 3 |
MnClO3 (mp-560357) | 0.3364 | 0.441 | 3 |
CIF3 (mp-556845) | 0.4253 | 0.164 | 3 |
CClF3 (mp-28473) | 0.3777 | 0.015 | 3 |
H6CIN (mp-997571) | 0.4137 | 0.058 | 4 |
BPH9C2 (mp-758984) | 0.4381 | 0.072 | 4 |
SClO2F (mp-554012) | 0.4111 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.3520 | 0.314 | 4 |
PClOF2 (mp-558681) | 0.3906 | 0.000 | 4 |
H34C19 (mp-866659) | 0.5470 | 0.060 | 2 |
H34C19 (mp-30168) | 0.5334 | 0.056 | 2 |
SiI3 (mp-29109) | 0.6001 | 0.000 | 2 |
CBr4 (mp-680422) | 0.6049 | 0.209 | 2 |
SiI3 (mp-1078195) | 0.5945 | 0.000 | 2 |
RbCS(OF)3 (mp-6858) | 0.4919 | 0.110 | 5 |
HgH3CSO3 (mp-738615) | 0.5510 | 0.229 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.4907 | 0.143 | 5 |
CsCS(OF)3 (mp-554592) | 0.5305 | 0.109 | 5 |
H12C4NClO4 (mp-24767) | 0.5232 | 0.555 | 5 |
BH11C4NClF4 (mp-559235) | 0.6469 | 0.114 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6149 | 0.111 | 6 |
H3CSN(ClO)2 (mp-558736) | 0.5984 | 0.455 | 6 |
CdSi3PH27C9Br2 (mp-604998) | 0.6572 | 0.018 | 6 |
SiPH18C6INCl (mp-738707) | 0.7449 | 0.083 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C I N |
Final Energy/Atom-4.9805 eV |
Corrected Energy-149.4154 eV
-149.4154 eV = -149.4154 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)