Final Magnetic Moment10.674 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.256 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density8.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr + AsRh2 + As2Rh |
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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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) | <0 0 1> | <0 0 1> | 329.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 263.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 194.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 256.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 170.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 126.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 146.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 291.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 126.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 183.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 194.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 72.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 170.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 131.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 294.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 126.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 170.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 294.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 175.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 145.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 279.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 121.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 126.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 267.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 218.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 183.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 170.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 126.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 194.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 126.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 183.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 126.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 183.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 252.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 256.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 48.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 316.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 183.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 243.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 252.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 194.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 293.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 170.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 121.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 145.9 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 210.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 263.9 |
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 |
---|---|---|---|
LiCa2InGe2 (mp-570850) | 0.4540 | 0.000 | 4 |
Yb2LiInGe2 (mp-977355) | 0.4473 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.5129 | 0.000 | 4 |
Yb3In3Ge2Au (mp-981207) | 0.3613 | 0.000 | 4 |
Er3Al3NiGe2 (mp-12388) | 0.5114 | 0.000 | 4 |
Cr2As (mp-22064) | 0.2830 | 0.109 | 2 |
Ni2P (mp-21167) | 0.2503 | 0.003 | 2 |
BaCl2 (mp-567680) | 0.0816 | 0.030 | 2 |
BaI2 (mp-568536) | 0.1302 | 0.006 | 2 |
Fe2P (mp-778) | 0.2375 | 0.000 | 2 |
ErAgGe (mp-570026) | 0.2064 | 0.000 | 3 |
YbSnRh (mp-11973) | 0.1598 | 0.000 | 3 |
TiPRu (mp-10739) | 0.1933 | 0.000 | 3 |
GdAgGe (mp-9341) | 0.2060 | 0.000 | 3 |
CrNiAs (mp-4989) | 0.1871 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points35 |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv As Rh_pv |
Final Energy/Atom-7.4714 eV |
Corrected Energy-67.2424 eV
-67.2424 eV = -67.2424 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)