Final Magnetic Moment0.004 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-1.326 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH3C3N5 + ReH4NO4 + ReN + CdCO3 + N2 |
Band Gap2.768 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 262.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 262.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 261.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 262.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 166.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 174.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 262.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 166.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 262.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 166.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 166.2 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 166.2 |
Au (mp-81) | <1 1 1> | <1 0 -1> | 181.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 262.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 262.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 166.2 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 87.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 262.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 -1> | 181.4 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 262.0 |
Cu (mp-30) | <1 1 1> | <1 0 -1> | 181.4 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 87.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 193.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 193.9 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 262.0 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 87.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 262.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 262.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 166.2 |
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 |
---|---|---|---|
ReHg2O5 (mp-667291) | 0.6658 | 0.000 | 3 |
Al2Si2H4O9 (mp-721216) | 0.5551 | 0.013 | 4 |
RuC4(O2F3)2 (mp-542700) | 0.6104 | 0.146 | 4 |
MgB4(H9O8)2 (mp-540731) | 0.7032 | 0.011 | 4 |
Al2Si2H4O9 (mp-541152) | 0.5618 | 0.013 | 4 |
LiSn10(PO4)7 (mp-765193) | 0.6674 | 0.086 | 4 |
K2SmPCO7 (mp-772845) | 0.5853 | 0.037 | 5 |
NaBiCSO7 (mp-770332) | 0.5658 | 0.039 | 5 |
NaBiPCO7 (mp-768122) | 0.5502 | 0.070 | 5 |
K2NdPCO7 (mp-772835) | 0.5788 | 0.039 | 5 |
KPrPCO7 (mp-755031) | 0.4773 | 0.083 | 5 |
SnH58C16S4(N11O9)2 (mp-558106) | 0.6200 | 0.091 | 6 |
CaP2H20C4(N2O3)4 (mp-540920) | 0.6268 | 0.021 | 6 |
BH6Ru3C6O19F4 (mp-699265) | 0.5516 | 0.645 | 6 |
VPH6C2N3O7 (mp-743915) | 0.5938 | 0.100 | 6 |
CuP2H8CN2O5 (mp-24145) | 0.4977 | 0.288 | 6 |
CdRe2H16C4S4(NO)8 (mp-733747) | 0.5222 | 0.089 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Re_pv H C N O |
Final Energy/Atom-6.6752 eV |
Corrected Energy-749.0122 eV
-749.0122 eV = -720.9206 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction)
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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)