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-0.491 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.239 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. |
Density1.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4C + H2O + C |
Band Gap4.873 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 [1] |
HallP 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 361.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 275.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 288.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 192.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 337.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 288.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 313.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 216.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 216.7 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 144.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 192.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 144.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 337.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 168.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 240.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 216.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 249.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 313.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 264.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 264.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 337.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 168.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 120.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 264.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 120.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 192.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 313.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 216.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 337.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 168.5 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 144.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 216.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 168.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 261.7 |
BN (mp-984) | <1 1 1> | <0 1 -1> | 275.1 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 256.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 261.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 216.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 192.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 288.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 264.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 288.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 168.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 267.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 361.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 120.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 264.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 168.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 264.8 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 240.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H2CO (mp-995226) | 0.3108 | 0.345 | 3 |
H2CO (mp-23683) | 0.4020 | 0.322 | 3 |
H8C3O2 (mp-555128) | 0.2700 | 0.227 | 3 |
H2CO (mp-1096984) | 0.3364 | 0.337 | 3 |
H2CO (mp-555711) | 0.3644 | 0.324 | 3 |
H2CSO4 (mp-995221) | 0.5817 | 0.305 | 4 |
H5C2ClO (mp-559535) | 0.5029 | 0.219 | 4 |
PNClF (mp-554472) | 0.5841 | 0.008 | 4 |
H6C2NO (mp-601178) | 0.5389 | 0.292 | 4 |
FeS3(NCl2)2 (mp-556297) | 0.5707 | 0.062 | 4 |
CrO3 (mp-778716) | 0.7048 | 0.075 | 2 |
Cl2O7 (mp-31050) | 0.6742 | 0.000 | 2 |
CrO3 (mp-776563) | 0.6008 | 0.101 | 2 |
P2S5 (mp-541788) | 0.5895 | 0.000 | 2 |
FeCl3 (mp-676241) | 0.5401 | 0.024 | 2 |
H10C3NClO (mp-554568) | 0.5406 | 0.238 | 5 |
PS2N3(Cl2O)2 (mp-559089) | 0.6139 | 0.240 | 5 |
FeTeS2N2Cl5 (mp-638705) | 0.6099 | 0.216 | 5 |
P2SN3Cl5O (mp-556186) | 0.6314 | 0.139 | 5 |
CS4N2(OF)3 (mp-555309) | 0.5042 | 0.203 | 5 |
NaH2CSO4F3 (mp-601228) | 0.6130 | 0.722 | 6 |
CSe2S2N2(OF)3 (mp-555329) | 0.5188 | 0.222 | 6 |
PS2N3Cl2(OF)2 (mp-558888) | 0.7294 | 0.278 | 6 |
MnGe4H24C8(S5N)2 (mp-698410) | 0.6507 | 0.057 | 6 |
VP2C4N3(ClF6)2 (mp-693133) | 0.5990 | 0.479 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C O |
Final Energy/Atom-5.5850 eV |
Corrected Energy-278.5787 eV
-278.5787 eV = -273.6626 eV (uncorrected energy) - 4.9160 eV (MP Anion Correction)
|
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)