Final Magnetic Moment4.000 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-1.720 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2CrCl4 + CrCl3 + Cr |
Band Gap0.130 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 127.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 201.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 225.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 314.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 135.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 135.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 315.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 180.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 225.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 157.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 127.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 127.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 225.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 235.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 315.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 225.4 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 225.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 177.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 315.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 265.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 101.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 45.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 225.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 225.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 201.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 315.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 314.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 270.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 225.4 |
BN (mp-984) | <1 0 0> | <1 1 0> | 271.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 177.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 101.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 45.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 225.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 225.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 314.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 135.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 315.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 88.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 225.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 265.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 235.5 |
BN (mp-984) | <1 1 0> | <0 1 1> | 236.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 265.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 315.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 255.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 135.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 135.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 225.4 |
C (mp-66) | <1 1 0> | <0 1 0> | 235.5 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Cr_pv Cl |
Final Energy/Atom-4.5987 eV |
Corrected Energy-49.6709 eV
Uncorrected energy = -45.9869 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -49.6709 eV
|
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)