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 / Atom0.027 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.495 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. |
Density4.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrN + N2 |
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) | <1 0 1> | <1 0 0> | 80.2 |
C (mp-48) | <1 1 1> | <0 0 1> | 297.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 253.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 127.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 122.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 169.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 122.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 171.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 191.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 169.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 195.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 106.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 49.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 169.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 53.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 320.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 290.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 191.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 68.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 108.7 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 220.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 213.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 307.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 1> | 252.0 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 217.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 181.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 168.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 220.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 220.3 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 170.7 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 220.3 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 195.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 171.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 148.6 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 233.6 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 233.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 187.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 148.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 72.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 318.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 220.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 108.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 171.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 290.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 240.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 194.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 108.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 252.0 |
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 |
---|---|---|---|
LiMnF4 (mp-764408) | 0.5335 | 0.012 | 3 |
LiCuF4 (mp-753257) | 0.4936 | 0.000 | 3 |
LiAgF4 (mp-752460) | 0.4827 | 0.012 | 3 |
LiMnF4 (mp-780919) | 0.5076 | 0.559 | 3 |
CoAgO3 (mp-769661) | 0.5370 | 0.093 | 3 |
LiVOF3 (mp-764787) | 0.5892 | 0.017 | 4 |
LiV(OF)2 (mp-764229) | 0.5922 | 0.031 | 4 |
LiV2OF5 (mp-765917) | 0.5509 | 0.211 | 4 |
LiFe2OF5 (mp-777198) | 0.5609 | 0.310 | 4 |
Na2GeTeO6 (mp-10340) | 0.5693 | 0.000 | 4 |
CrCl2 (mp-655234) | 0.3837 | 0.070 | 2 |
CrN2 (mp-1096935) | 0.5185 | 0.462 | 2 |
CrI2 (mp-27215) | 0.4373 | 0.085 | 2 |
Cs2O (mp-755060) | 0.5320 | 0.071 | 2 |
CrCl2 (mp-22857) | 0.4903 | 0.070 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-8.4926 eV |
Corrected Energy-101.9109 eV
-101.9109 eV = -101.9109 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)