Final Magnetic Moment2.703 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.031 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.143 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2Cu(P2O7)2 + Cu2O3 + 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 MauguinP21/m [11] |
Hall-P 2yb |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 325.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 302.5 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 234.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 302.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 271.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 331.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 210.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 298.5 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 241.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 210.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 241.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 195.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 301.3 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 68.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 59.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 271.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 271.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 271.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 271.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 150.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 331.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 238.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 234.4 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 293.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 210.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 260.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 271.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 241.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 302.5 |
Al (mp-134) | <1 1 1> | <0 1 0> | 302.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 271.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 100.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 195.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 260.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 210.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 331.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 271.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 271.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 271.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 238.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 302.5 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 234.4 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 241.0 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 241.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 151.2 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 247.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 241.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 176.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 312.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NiAsO4 (mp-635257) | 0.6342 | 0.148 | 3 |
MnAsO4 (mp-543097) | 0.5652 | 0.031 | 3 |
Cu3(P2O7)2 (mp-673105) | 0.5291 | 0.000 | 3 |
MnPO4 (mp-771363) | 0.6241 | 0.025 | 3 |
MnAsO4 (mp-566706) | 0.5877 | 0.004 | 3 |
FeCu3(PO4)4 (mp-775297) | 0.2344 | 0.029 | 4 |
CrCu(PO4)2 (mp-868653) | 0.2794 | 0.037 | 4 |
CuSn(PO4)2 (mp-758849) | 0.3470 | 0.039 | 4 |
NbCu3(PO4)4 (mp-772046) | 0.3141 | 0.066 | 4 |
CoCu(PO4)2 (mp-761614) | 0.2401 | 0.125 | 4 |
MnFeCo(PO4)3 (mp-764410) | 0.5310 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.5466 | 0.029 | 5 |
LiVFe(P2O7)2 (mp-767272) | 0.5634 | 0.001 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.5254 | 0.300 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.5331 | 0.333 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv Cu_pv P O |
Final Energy/Atom-6.5831 eV |
Corrected Energy-174.6961 eV
-174.6961 eV = -157.9935 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 5.4660 eV (MP Advanced 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)