Final Magnetic Moment0.379 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-0.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsN3 + Cs + Co |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 128.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 281.6 |
C (mp-48) | <1 0 1> | <1 1 1> | 177.8 |
C (mp-48) | <1 1 0> | <0 1 0> | 333.6 |
C (mp-48) | <1 1 1> | <0 0 1> | 230.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 225.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 135.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 170.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 333.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 259.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 111.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 185.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 315.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 225.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 332.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 180.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 333.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 153.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.8 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 225.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 230.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 266.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 185.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 281.6 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 270.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 255.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 306.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 204.8 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 153.3 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 306.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 45.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 111.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 179.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 229.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 281.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 185.4 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 128.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 128.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 222.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 111.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 111.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 111.2 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 37.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 51.2 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 315.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 230.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 307.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 259.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 179.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 102.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
41 | 27 | 7 | 0 | 0 | 0 |
27 | 45 | 4 | 0 | 0 | 0 |
7 | 4 | 249 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | -9 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
41.2 | -24.9 | -0.7 | 0 | 0 | 0 |
-24.9 | 37.5 | 0.1 | 0 | 0 | 0 |
-0.7 | 0.1 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 377.1 | 0 | 0 |
0 | 0 | 0 | 0 | -108.7 | 0 |
0 | 0 | 0 | 0 | 0 | 118.7 |
Shear Modulus GV20 GPa |
Bulk Modulus KV46 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy6.16 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ag3AsSe3 (mp-5145) | 0.6106 | 0.012 | 3 |
NaAsO2 (mp-3468) | 0.6545 | 0.000 | 3 |
NaAsO2 (mp-556145) | 0.6741 | 0.002 | 3 |
KCoN (mp-1029444) | 0.7110 | 0.032 | 3 |
RbCoN (mp-1029420) | 0.3998 | 0.073 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Co N |
Final Energy/Atom-5.4136 eV |
Corrected Energy-64.9630 eV
-64.9630 eV = -64.9630 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)