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-0.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinCc [9] |
HallC 2yc |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 195.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 83.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 155.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 139.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 195.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 250.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 51.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 142.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 307.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 237.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 130.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 117.2 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 116.3 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 87.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 273.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 259.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 268.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 51.9 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 174.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 156.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 174.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 334.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 284.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 117.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 290.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 273.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 332.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 250.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 362.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 156.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 332.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 307.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 142.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 334.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 130.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 130.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 139.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 115.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 192.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 332.1 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 130.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 156.2 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 261.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 139.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 192.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 268.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 117.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 174.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 156.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 117.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
363 | 87 | 91 | 0 | -11 | 0 |
87 | 215 | 82 | 0 | -1 | 0 |
91 | 82 | 233 | 0 | -11 | 0 |
0 | 0 | 0 | 84 | 0 | -7 |
-11 | -1 | -11 | 0 | 64 | 0 |
0 | 0 | 0 | -7 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -0.9 | -0.9 | 0 | 0.4 | 0 |
-0.9 | 5.7 | -1.6 | 0 | -0.3 | 0 |
-0.9 | -1.6 | 5.3 | 0 | 0.7 | 0 |
0 | 0 | 0 | 12 | 0 | 1.4 |
0.4 | -0.3 | 0.7 | 0 | 15.7 | 0 |
0 | 0 | 0 | 1.4 | 0 | 16.5 |
Shear Modulus GV79 GPa |
Bulk Modulus KV148 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR140 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH144 GPa |
Elastic Anisotropy0.39 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.00 | 0.00 | -0.00 |
0.00 | 1.00 | 0.00 |
-0.00 | 0.00 | 1.00 |
Dielectric Tensor εij (total) |
---|
Polycrystalline dielectric constant
εpoly∞
|
Polycrystalline dielectric constant
εpoly
|
Refractive Index n |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmFeC2 (mp-999178) | 0.1493 | 0.000 | 3 |
SmCoC2 (mp-1079121) | 0.0795 | 0.000 | 3 |
NdCoC2 (mp-8761) | 0.1047 | 0.000 | 3 |
GdFeC2 (mp-1067043) | 0.1478 | 0.000 | 3 |
PrCoC2 (mp-567341) | 0.1152 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Co C |
Final Energy/Atom-8.1737 eV |
Corrected Energy-65.3895 eV
-65.3895 eV = -65.3895 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)