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-0.127 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density1.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4C + C |
Band Gap3.650 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 -1> | 139.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 155.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 -1> | 69.9 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 196.0 |
C (mp-48) | <0 0 1> | <0 1 0> | 84.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 278.0 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 252.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 127.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 290.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 290.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 255.1 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | 209.0 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 185.4 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 290.4 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 255.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 308.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 155.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 155.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 112.0 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 196.0 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 224.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 258.4 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 209.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 140.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 140.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 224.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 318.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 278.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 176.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 155.0 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 226.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 206.7 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 206.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 278.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 1> | 278.6 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 252.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 206.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 209.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 235.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 278.0 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 308.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 278.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 140.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 63.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 191.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 258.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 127.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 206.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 191.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 206.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 2 | 25 | 0 | 41 | 0 |
2 | 7 | 1 | 0 | -1 | 0 |
25 | 1 | 10 | 0 | 11 | 0 |
0 | 0 | 0 | 1 | 0 | -0 |
41 | -1 | 11 | 0 | 22 | 0 |
0 | 0 | 0 | -0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
891.1 | -184.8 | -825 | 0 | -1253.5 | 0 |
-184.8 | 191.7 | 131.2 | 0 | 283.6 | 0 |
-825 | 131.2 | 984.3 | 0 | 1049.5 | 0 |
0 | 0 | 0 | 1306.4 | 0 | 217.7 |
-1253.5 | 283.6 | 1049.5 | 0 | 1864.5 | 0 |
0 | 0 | 0 | 217.7 | 0 | 1588.3 |
Shear Modulus GV10 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy82.00 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Pb3NO6 (mp-867984) | 0.6549 | 0.119 | 3 |
H4C5O2 (mp-995218) | 0.6477 | 0.235 | 3 |
Si3H9N (mp-24026) | 0.6450 | 0.026 | 3 |
H4N2O3 (mp-707104) | 0.6891 | 0.170 | 3 |
H13(C5N)2 (mp-605048) | 0.6406 | 0.146 | 3 |
H8C3N2O (mp-559139) | 0.4045 | 0.093 | 4 |
H7C(NO)3 (mp-557248) | 0.4991 | 0.396 | 4 |
H5C2NO (mp-697242) | 0.4214 | 0.057 | 4 |
H8C3SN2 (mp-600371) | 0.4329 | 0.095 | 4 |
H8C3SeN2 (mp-600366) | 0.4760 | 0.115 | 4 |
Cr3N4 (mp-1016071) | 0.7266 | 0.572 | 2 |
C2F (mp-683965) | 0.6981 | 0.243 | 2 |
C7F3 (mp-645316) | 0.7440 | 0.259 | 2 |
CF2 (mp-559432) | 0.5987 | 0.245 | 2 |
C13Cl3 (mp-646059) | 0.6933 | 0.235 | 2 |
BH6CN3F4 (mp-862539) | 0.5903 | 0.000 | 5 |
ReH6CN3O4 (mp-974606) | 0.5230 | 0.012 | 5 |
H6CN3ClO (mp-23909) | 0.6177 | 0.092 | 5 |
H6CSBrN3 (mp-703380) | 0.4890 | 0.141 | 5 |
ZnH12C2(N3Cl2)2 (mp-707960) | 0.5653 | 0.000 | 5 |
ZnPH7C2N4O5 (mp-699466) | 0.6396 | 0.017 | 6 |
ZnH16C6S2(N2Cl)2 (mp-722401) | 0.6333 | 0.118 | 6 |
ZnH12C2S2(N3O4)2 (mp-696851) | 0.5991 | 0.018 | 6 |
P2H6C5N2Cl4O (mp-605047) | 0.6342 | 0.401 | 6 |
ZnH8C2N4(ClO)2 (mp-24664) | 0.5620 | 0.000 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.6134 | 0.403 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.6701 | 0.380 | 7 |
PH9C3S2NClO4 (mp-559704) | 0.5751 | 0.339 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.6294 | 0.343 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.7282 | 0.078 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C |
Final Energy/Atom-6.3599 eV |
Corrected Energy-101.7581 eV
-101.7581 eV = -101.7581 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)