Final Magnetic Moment0.943 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-0.438 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.152 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. |
Density6.66 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
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> | <1 0 1> | 137.0 |
C (mp-48) | <1 0 0> | <0 1 1> | 129.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 231.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 307.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 197.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 272.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 272.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 115.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 197.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 319.8 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 137.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 345.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 228.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 222.6 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 137.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 371.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 222.6 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 115.2 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 106.3 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 302.4 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 274.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 137.0 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 261.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 247.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 141.7 |
BN (mp-984) | <1 1 0> | <1 0 1> | 137.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 248.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 222.6 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 197.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 212.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 209.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 115.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 173.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 313.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 192.0 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 141.7 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 192.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 45.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 74.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 1> | 302.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 106.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 153.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 52.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 141.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 197.9 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 247.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 222.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 49.5 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 172.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeF3 (mp-764358) | 0.3739 | 0.024 | 3 |
Hf2N2O (mp-754361) | 0.3510 | 0.097 | 3 |
SmYO3 (mp-755685) | 0.3273 | 0.064 | 3 |
Ti2Fe4O9 (mp-761631) | 0.3741 | 0.049 | 3 |
LiNbO3 (mp-3731) | 0.3750 | 0.000 | 3 |
LiMnOF2 (mp-766798) | 0.3764 | 0.078 | 4 |
Li3Nb4NiO12 (mp-772009) | 0.3742 | 0.089 | 4 |
Li3Nb4FeO12 (mp-771984) | 0.3766 | 0.039 | 4 |
Mg2VWO6 (mvc-5881) | 0.3781 | 0.023 | 4 |
LiCoOF2 (mp-849507) | 0.3560 | 0.151 | 4 |
Fe2O3 (mp-715276) | 0.3340 | 0.134 | 2 |
Fe2O3 (mp-542309) | 0.3543 | 0.131 | 2 |
Rh2O3 (mp-1716) | 0.3526 | 0.026 | 2 |
Al2O3 (mp-1938) | 0.3429 | 0.093 | 2 |
Ca3N2 (mp-568293) | 0.3330 | 0.032 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5268 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6232 | 0.080 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.6299 | 0.060 | 5 |
Li4MnV2WO12 (mp-773239) | 0.6180 | 0.090 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.5922 | 0.058 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-9.4108 eV |
Corrected Energy-188.2151 eV
-188.2151 eV = -188.2151 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)