Final Magnetic Moment1.725 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.502 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density6.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2N + CrN |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 98.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 221.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 238.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 238.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 188.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 221.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 106.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 136.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 246.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 188.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 102.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 213.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 73.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 280.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 197.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 205.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 131.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 204.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 197.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 172.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 123.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 205.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 231.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 98.5 |
BN (mp-984) | <1 0 1> | <1 1 0> | 187.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 123.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 16.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 46.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 197.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 205.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 131.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 287.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 221.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 187.0 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 229.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 156.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 98.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 73.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 102.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 73.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 156.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 205.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 238.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
176 | 376 | 160 | 0 | 0 | 0 |
376 | 176 | 160 | 0 | 0 | 0 |
160 | 160 | 412 | 0 | 0 | 0 |
0 | 0 | 0 | 100 | 0 | 0 |
0 | 0 | 0 | 0 | 100 | 0 |
0 | 0 | 0 | 0 | 0 | 168 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-1.3 | 3.7 | -0.9 | 0 | 0 | 0 |
3.7 | -1.3 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 3.1 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Shear Modulus GV78 GPa |
Bulk Modulus KV239 GPa |
Shear Modulus GR208 GPa |
Bulk Modulus KR239 GPa |
Shear Modulus GVRH143 GPa |
Bulk Modulus KVRH239 GPa |
Elastic Anisotropy-3.12 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U2OsC2 (mp-1069004) | 0.4893 | 0.000 | 3 |
U2PtC2 (mp-1068685) | 0.4684 | 0.000 | 3 |
U2IrC2 (mp-6940) | 0.5085 | 0.000 | 3 |
U2RhC2 (mp-1069790) | 0.4715 | 0.000 | 3 |
U2IrC2 (mp-1000588) | 0.4974 | 0.000 | 3 |
Mn3N2 (mp-12857) | 0.4949 | 0.096 | 2 |
Mn3N2 (mp-990207) | 0.4927 | 0.096 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-9.4744 eV |
Corrected Energy-47.3719 eV
-47.3719 eV = -47.3719 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)