Final Magnetic Moment1.548 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.228 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.343 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. |
Density1.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2CO3 + O2 |
Band Gap0.000 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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%)
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> | 131.2 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 188.2 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 319.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 351.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 144.6 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 127.9 |
GaTe (mp-542812) | <0 1 0> | <1 1 0> | 188.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 269.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 48.2 |
BN (mp-984) | <1 1 1> | <1 1 1> | 169.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 -1> | 218.5 |
C (mp-66) | <1 0 0> | <0 1 1> | 217.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 351.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 -1> | 145.6 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 161.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 65.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 144.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 144.6 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 217.1 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 291.3 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 250.9 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 217.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 196.8 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 1> | 217.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 255.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 159.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 269.9 |
C (mp-48) | <0 0 1> | <1 0 -1> | 244.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 241.0 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 159.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 191.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 127.9 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 145.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 188.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 191.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 254.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 191.8 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 217.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 161.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 191.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 196.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 351.7 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 0> | 269.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 215.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 191.8 |
Cu (mp-30) | <1 0 0> | <1 1 -1> | 145.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 215.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 287.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 319.7 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 159.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
37 | 15 | 7 | 0 | -7 | 0 |
15 | 30 | 5 | 0 | -2 | 0 |
7 | 5 | 20 | 0 | -2 | 0 |
0 | 0 | 0 | 3 | 0 | -1 |
-7 | -2 | -2 | 0 | 2 | 0 |
0 | 0 | 0 | -1 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
95.6 | -30.4 | 1.3 | 0 | 311.7 | 0 |
-30.4 | 46 | -7.4 | 0 | -71.7 | 0 |
1.3 | -7.4 | 55.1 | 0 | 48.8 | 0 |
0 | 0 | 0 | 359.5 | 0 | 63 |
311.7 | -71.7 | 48.8 | 0 | 1613.8 | 0 |
0 | 0 | 0 | 63 | 0 | 163.1 |
Shear Modulus GV6 GPa |
Bulk Modulus KV16 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH12 GPa |
Elastic Anisotropy11.27 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs2CO3 (mp-616458) | 0.5923 | 0.000 | 3 |
MnCO3 (mp-690525) | 0.6910 | 0.080 | 3 |
CuCO3 (mp-27249) | 0.7045 | 0.147 | 3 |
RbNa2BO3 (mp-8872) | 0.6593 | 0.000 | 4 |
CsNa2BO3 (mp-8871) | 0.6884 | 0.000 | 4 |
BaLiBO3 (mp-6499) | 0.6622 | 0.000 | 4 |
KLiCO3 (mp-562137) | 0.6387 | 0.000 | 4 |
ZnHC4O3 (mp-1093996) | 0.5906 | 0.191 | 4 |
LiCuCO3F (mp-755641) | 0.7319 | 0.113 | 5 |
CdH6C(BrN)3 (mp-695891) | 0.6137 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv C O |
Final Energy/Atom-5.7026 eV |
Corrected Energy-46.3504 eV
-46.3504 eV = -45.6205 eV (uncorrected energy) - 0.7299 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)