Final Magnetic Moment1.001 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-1.450 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.258 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. |
Density3.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr3(FeO6)2 |
Band Gap1.803 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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 320.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 273.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 218.4 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 266.5 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 296.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 273.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.6 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 316.7 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 252.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 237.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 237.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 333.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 316.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 320.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.4 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 266.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 192.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 256.7 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 199.9 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 199.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 320.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 316.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 256.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 158.3 |
YVO4 (mp-19133) | <1 1 1> | <1 -1 0> | 84.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 233.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 320.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 158.3 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 333.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 315.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 218.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 199.9 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 199.9 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 237.5 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 266.5 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 209.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 -1> | 333.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 233.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 110.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 109.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 -1> | 333.2 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 233.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 273.0 |
MoS2 (mp-1434) | <1 0 0> | <1 -1 1> | 203.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 256.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 192.5 |
MgO (mp-1265) | <1 0 0> | <1 -1 0> | 252.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 315.3 |
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 |
---|---|---|---|
NiP2O7 (mp-32334) | 0.4125 | 0.117 | 3 |
NiP2O7 (mvc-15099) | 0.4186 | 0.117 | 3 |
Fe2(WO4)3 (mvc-8014) | 0.2605 | 0.124 | 3 |
Fe2(MoO4)3 (mvc-8023) | 0.2258 | 0.353 | 3 |
CrP2O7 (mp-540430) | 0.4091 | 0.166 | 3 |
Li2Fe(PO3)8 (mp-694564) | 0.3937 | 0.082 | 4 |
KFe3(PO6)2 (mp-863293) | 0.4905 | 0.202 | 4 |
LiP2WO8 (mp-763483) | 0.4036 | 0.057 | 4 |
Li2Cr(PO3)8 (mp-540219) | 0.4723 | 0.145 | 4 |
P4H3(WO8)2 (mp-771727) | 0.4494 | 0.039 | 4 |
Cr19O48 (mp-850874) | 0.4029 | 0.167 | 2 |
V5O12 (mp-776915) | 0.6777 | 0.032 | 2 |
Cr19O48 (mp-780521) | 0.4181 | 0.085 | 2 |
Cr8O21 (mp-565489) | 0.6883 | 0.040 | 2 |
Cr5O12 (mp-19575) | 0.6095 | 0.142 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.5420 | 0.046 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.4702 | 0.046 | 5 |
VFeP2(HO5)2 (mp-765969) | 0.5336 | 0.052 | 5 |
MgVFeMo3O14 (mp-705896) | 0.5444 | 0.124 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.4795 | 0.061 | 5 |
Ti2P4H9C2NO16 (mp-709069) | 0.5451 | 0.039 | 6 |
InBP2H5NO9 (mp-752709) | 0.5814 | 0.000 | 6 |
FeBP2H5NO9 (mp-766957) | 0.5755 | 0.100 | 6 |
VBP2H5NO9 (mp-25798) | 0.5528 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.5402 | 0.025 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.5521 | 0.050 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Cr_pv Fe_pv O |
Final Energy/Atom-6.4701 eV |
Corrected Energy-259.8483 eV
-259.8483 eV = -219.9833 eV (uncorrected energy) - 23.0100 eV (MP Advanced Correction) - 16.8550 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)