Final Magnetic Moment10.332 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.206 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.543 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. |
Density1.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaP(HO2)2 + Cu2O3 + Na2PHO4 + H2O + O2 |
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 [2] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 261.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 128.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 326.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 326.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 253.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 261.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 326.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 326.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 130.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 326.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 326.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 326.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 256.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 326.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 326.6 |
SiC (mp-7631) | <1 1 1> | <0 1 1> | 245.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 128.1 |
TiO2 (mp-2657) | <1 1 0> | <1 -1 0> | 196.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 253.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 326.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 253.2 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 130.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 326.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 326.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 214.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 261.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 128.1 |
Al (mp-134) | <1 1 1> | <0 1 -1> | 255.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 326.6 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 245.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 261.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 326.6 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 128.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 326.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 326.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 261.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 326.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 326.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 128.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 130.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 326.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 326.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 -1> | 255.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 128.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 130.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 326.6 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 214.0 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 326.6 |
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 |
---|---|---|---|
Cu4H10SO12 (mp-707201) | 0.4904 | 0.082 | 4 |
PH7N2O3 (mp-707905) | 0.6892 | 0.050 | 4 |
MnP(HO)7 (mp-735547) | 0.6764 | 0.436 | 4 |
Cu4H7SO11 (mp-698171) | 0.6505 | 0.217 | 4 |
CuH10SO9 (mp-720417) | 0.5254 | 0.261 | 4 |
Na3PH12CO11 (mp-774757) | 0.6802 | 0.084 | 5 |
CoH22N7(ClO2)4 (mp-694994) | 0.6810 | 0.565 | 5 |
VH10N2(OF2)2 (mp-565334) | 0.6667 | 0.021 | 5 |
Na2Cu2Si4H4O13 (mp-555953) | 0.6717 | 0.051 | 5 |
ZnH20S2(NO7)2 (mp-759665) | 0.6303 | 0.073 | 5 |
Zn3P3H10C2NO13 (mp-709326) | 0.7135 | 0.250 | 6 |
ZnP2H11C2NO8 (mp-707953) | 0.7314 | 0.055 | 6 |
TeH9SN2O5F3 (mp-707276) | 0.6755 | 0.000 | 6 |
CuH20C2S3(NO)8 (mp-696200) | 0.7313 | 0.154 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cu_pv P H O |
Final Energy/Atom-4.8664 eV |
Corrected Energy-347.1144 eV
-347.1144 eV = -326.0457 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction)
|
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)