Final Magnetic Moment0.038 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 / Atom-0.056 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. |
Density9.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3Mo + Cr + Ni4W + Mo |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 216.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 216.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 249.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 255.6 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 267.0 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 267.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 216.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 255.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 288.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 216.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 127.8 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 177.9 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 267.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 216.4 |
MoS2 (mp-1434) | <1 0 0> | <0 1 -1> | 267.0 |
MoS2 (mp-1434) | <1 0 1> | <0 1 -1> | 267.0 |
SiC (mp-7631) | <0 0 1> | <0 1 -1> | 267.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 249.6 |
TiO2 (mp-2657) | <1 0 0> | <1 -1 -1> | 165.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 72.1 |
Mg (mp-153) | <1 0 1> | <0 1 -1> | 267.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 288.5 |
Mg (mp-153) | <1 0 0> | <0 1 -1> | 267.0 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 249.6 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 249.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 288.5 |
PbSe (mp-2201) | <1 0 0> | <0 1 -1> | 267.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 255.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 216.4 |
SiC (mp-11714) | <0 0 1> | <0 1 -1> | 267.0 |
SiC (mp-11714) | <1 0 1> | <0 1 -1> | 267.0 |
SiC (mp-11714) | <1 0 0> | <0 1 1> | 127.8 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 177.9 |
CdSe (mp-2691) | <1 0 0> | <0 1 -1> | 267.0 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 216.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 288.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 288.5 |
C (mp-48) | <1 0 0> | <0 1 0> | 249.6 |
WSe2 (mp-1821) | <1 1 1> | <1 0 1> | 177.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 -1 1> | 168.6 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 216.4 |
SiC (mp-8062) | <1 0 0> | <0 1 -1> | 267.0 |
SiC (mp-8062) | <1 1 1> | <0 1 -1> | 267.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 288.5 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 249.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 -1> | 176.0 |
TiO2 (mp-390) | <1 1 0> | <0 1 -1> | 267.0 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 288.5 |
ZnO (mp-2133) | <1 0 1> | <0 1 -1> | 178.0 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 288.5 |
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 |
---|---|---|---|
Cr7Ni20Mo3 (mp-768654) | 0.0888 | 0.022 | 3 |
Cr7Ni20Mo3 (mp-768498) | 0.0840 | 0.020 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.0620 | 0.006 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.0483 | 0.031 | 3 |
CaYMg6 (mp-1023366) | 0.1569 | 0.037 | 3 |
CrFeCoNi (mp-1012640) | 0.2562 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.2231 | 0.193 | 4 |
MnAu4 (mp-990232) | 0.1104 | 0.000 | 2 |
MoPt2 (mp-952) | 0.1207 | 0.000 | 2 |
ScAu4 (mp-1068446) | 0.1171 | 0.000 | 2 |
VAu4 (mp-1069697) | 0.1276 | 0.017 | 2 |
TiPt8 (mp-30852) | 0.1207 | 0.000 | 2 |
Ce (mp-567332) | 0.1474 | 0.000 | 1 |
Pr (mp-567630) | 0.1514 | 0.008 | 1 |
Sc (mp-1055932) | 0.1558 | 0.052 | 1 |
Ca (mp-45) | 0.1717 | 0.001 | 1 |
Rb (mp-12628) | 0.1773 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Ni_pv Mo_pv W_pv |
Final Energy/Atom-7.4532 eV |
Corrected Energy-558.9891 eV
Uncorrected energy = -558.9891 eV
Corrected energy = -558.9891 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)