Final Magnetic Moment0.001 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-1.515 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.232 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. |
Density2.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + CF4 + O2 |
Band Gap4.438 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 188.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 203.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 203.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 188.1 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 147.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 263.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 283.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 263.3 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 301.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 325.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 150.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 149.9 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 147.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 280.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 141.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 249.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 294.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 249.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 221.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 185.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 249.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 310.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 221.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 280.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 185.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 221.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 203.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 349.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 243.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 280.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 185.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 224.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 241.3 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 294.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 298.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 280.9 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 120.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 263.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 284.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 241.3 |
BN (mp-984) | <1 0 0> | <1 -1 1> | 176.5 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 147.4 |
BN (mp-984) | <1 0 1> | <1 1 1> | 224.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 263.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 162.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 -1 1> | 264.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 338.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 -1> | 253.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 70.2 |
Al (mp-134) | <1 0 0> | <1 1 0> | 280.9 |
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 |
---|---|---|---|
H4C2O (mp-995220) | 0.4462 | 0.239 | 3 |
H2CO (mp-23683) | 0.3901 | 0.322 | 3 |
H8C3O2 (mp-555128) | 0.4536 | 0.227 | 3 |
H2CO (mp-1096984) | 0.3944 | 0.337 | 3 |
C2S7Cl6 (mp-29477) | 0.3203 | 0.092 | 3 |
H2CSO4 (mp-995221) | 0.4849 | 0.305 | 4 |
H5C2ClO (mp-559535) | 0.6259 | 0.219 | 4 |
SnH8(CI)4 (mp-698357) | 0.5778 | 0.342 | 4 |
S4N2O3F (mp-555707) | 0.6101 | 0.105 | 4 |
FeS3(NCl2)2 (mp-556297) | 0.6240 | 0.062 | 4 |
CrO3 (mp-778716) | 0.7094 | 0.075 | 2 |
CrO3 (mp-776563) | 0.7007 | 0.101 | 2 |
P2S5 (mp-541788) | 0.4753 | 0.000 | 2 |
FeCl3 (mp-676241) | 0.5868 | 0.024 | 2 |
ClO3 (mp-22869) | 0.6799 | 0.000 | 2 |
H10C3NClO (mp-554568) | 0.5314 | 0.238 | 5 |
Al3H36C12N3F4 (mp-686547) | 0.6545 | 0.339 | 5 |
FeTeS2N2Cl5 (mp-638705) | 0.6594 | 0.141 | 5 |
H8CN2(ClO5)2 (mp-560730) | 0.6567 | 0.540 | 5 |
CS4N2(OF)3 (mp-555309) | 0.6586 | 0.203 | 5 |
NaH2CSO4F3 (mp-601228) | 0.7492 | 0.722 | 6 |
CSe2S2N2(OF)3 (mp-555329) | 0.6567 | 0.222 | 6 |
PS2N3Cl2(OF)2 (mp-558888) | 0.7331 | 0.278 | 6 |
MnGe4H24C8(S5N)2 (mp-698410) | 0.5995 | 0.057 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C O F |
Final Energy/Atom-5.3173 eV |
Corrected Energy-116.9816 eV
-116.9816 eV = -116.9816 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)