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-0.248 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.400 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. |
Density1.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgCN2 + C |
Band Gap6.164 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 MauguinP42nm [102] |
HallP 4n 2n |
Point Group4mm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 272.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 350.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 350.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 155.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 165.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 202.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 311.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 38.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 67.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 311.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 220.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 275.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 330.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 155.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 67.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 272.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 38.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 55.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 67.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 330.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 38.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 55.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 67.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 155.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 202.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 202.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 155.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 220.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 202.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 110.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 269.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 194.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 194.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 220.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 194.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 350.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 194.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 269.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 269.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 194.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 194.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 155.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 220.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 202.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 67.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 202.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 194.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 311.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
39 | 38 | 36 | 0 | 0 | 0 |
38 | 39 | 36 | 0 | 0 | 0 |
36 | 36 | 41 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
452.9 | -365.9 | -77.9 | 0 | 0 | 0.0 |
-365.9 | 452.9 | -77.9 | 0 | 0 | -0.0 |
-77.9 | -77.9 | 163.9 | 0 | 0 | -0.0 |
0 | 0 | 0 | 336.4 | 0 | 0 |
0 | 0 | 0 | 0 | 336.4 | 0 |
0.0 | -0.0 | 0.0 | 0 | 0 | 721.5 |
Shear Modulus GV2 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy2.04 |
Poisson's Ratio0.48 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00856 | 0.00856 | 0.01226 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.01723 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.87 | 0.00 | 0.00 |
0.00 | 1.87 | 0.00 |
0.00 | 0.00 | 1.87 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.89 | 0.00 | 0.00 |
0.00 | 2.89 | 0.00 |
0.00 | 0.00 | 2.93 |
Polycrystalline dielectric constant
εpoly∞
1.87
|
Polycrystalline dielectric constant
εpoly
2.90
|
Refractive Index n1.37 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd(CN)2 (mp-34656) | 0.1690 | 0.273 | 3 |
Be(CN)2 (mp-35687) | 0.2616 | 0.226 | 3 |
Zn(CN)2 (mp-35751) | 0.1308 | 0.254 | 3 |
Cd(CN)2 (mp-4077) | 0.1017 | 0.280 | 3 |
Zn(CN)2 (mp-5245) | 0.1134 | 0.255 | 3 |
LiB(CN)4 (mp-13590) | 0.2947 | 0.336 | 4 |
NaB(CN)4 (mp-571433) | 0.3721 | 0.371 | 4 |
CuB(CN)4 (mp-13589) | 0.2927 | 0.351 | 4 |
LiCo(CO)4 (mp-18939) | 0.2179 | 0.407 | 4 |
AgB(CN)4 (mp-10413) | 0.3303 | 0.429 | 4 |
SiO2 (mp-7087) | 0.6998 | 0.012 | 2 |
CrN2 (mp-1014373) | 0.7101 | 0.342 | 2 |
CrN2 (mp-1015780) | 0.7032 | 0.340 | 2 |
CeSe2 (mp-1080249) | 0.7102 | 0.528 | 2 |
CrN2 (mp-1097738) | 0.6779 | 0.339 | 2 |
ZnCdC4(SeN)4 (mp-542942) | 0.6311 | 0.233 | 5 |
CdHgC4(SeN)4 (mp-542943) | 0.6707 | 0.278 | 5 |
MnHgC4(SeN)4 (mp-543031) | 0.6601 | 0.210 | 5 |
ZnCdC4(SN)4 (mp-541931) | 0.6694 | 0.137 | 5 |
CoHgC4(SeN)4 (mp-12422) | 0.6245 | 0.287 | 5 |
C (mp-1095534) | 0.5517 | 1.121 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv C N |
Final Energy/Atom-7.4393 eV |
Corrected Energy-74.3931 eV
-74.3931 eV = -74.3931 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)