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 / Atom-2.171 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.112 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2Cr2O7 + Na2CrPCO7 + NaCr3O8 + CO2 + NaCrP2O7 |
Band Gap0.720 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 [4] |
HallP 2yb |
Point Group2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 299.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 99.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 266.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 285.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 285.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 166.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 57.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 285.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 33.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 266.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 335.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 332.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 285.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 232.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 199.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 285.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 332.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 166.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 57.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 114.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 232.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 266.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 332.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 335.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 228.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 298.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 232.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 66.5 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 99.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 133.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 191.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 99.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 299.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 285.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 165.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 171.3 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 285.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 285.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 171.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 228.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 99.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 223.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 239.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 199.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 228.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 232.9 |
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 |
---|---|---|---|
V2CoO6 (mp-622217) | 0.7333 | 0.021 | 3 |
Bi2B2O7 (mp-756526) | 0.5816 | 0.080 | 3 |
V2NiO6 (mp-32382) | 0.7249 | 0.019 | 3 |
Li2Mg11(WO4)12 (mp-853222) | 0.7038 | 0.120 | 4 |
Li2Mo(PO4)2 (mp-540296) | 0.6879 | 0.063 | 4 |
Mg5V2(MoO8)2 (mp-646182) | 0.6848 | 0.023 | 4 |
LiVPO5 (mp-763521) | 0.7128 | 0.127 | 4 |
Cr2B(PO4)3 (mp-565340) | 0.6138 | 0.124 | 4 |
NaSiSbCO7 (mp-772595) | 0.1405 | 0.059 | 5 |
NaMnPCO7 (mp-769584) | 0.1723 | 0.123 | 5 |
NaMnPCO7 (mp-767952) | 0.1895 | 0.122 | 5 |
NaGePCO7 (mp-768143) | 0.1218 | 0.039 | 5 |
NaVPCO7 (mp-768103) | 0.1539 | 0.040 | 5 |
V2CoH4C4(NO3)2 (mp-603725) | 0.7157 | 0.279 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Na_pv Cr_pv P C O |
Final Energy/Atom-7.0178 eV |
Corrected Energy-168.2490 eV
-168.2490 eV = -154.3909 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 4.0260 eV (MP Advanced 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)