Final Magnetic Moment6.000 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-2.463 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density3.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrPO4 + ZnCr2O4 + Zn3(PO4)2 |
Band Gap2.012 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 321.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 137.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 321.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 321.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 200.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 229.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 321.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 100.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 321.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 321.2 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 200.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 137.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 229.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 321.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 136.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 321.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 229.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 275.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 103.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 112.9 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 229.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 103.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 89.0 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 100.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 45.9 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 136.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 321.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 112.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 229.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 229.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 321.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 267.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 267.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 183.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 137.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 137.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 45.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 321.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 321.2 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 267.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 321.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 229.4 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 100.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 229.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 103.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 321.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 321.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 206.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 183.5 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrPO4 (mp-850489) | 0.6957 | 0.067 | 3 |
CrPO4 (mp-767021) | 0.7333 | 0.064 | 3 |
Mn2PO5 (mp-770538) | 0.6736 | 0.004 | 3 |
Cr5(PO4)4 (mp-540446) | 0.6383 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6537 | 0.007 | 3 |
MgFe2P2O9 (mvc-10158) | 0.1619 | 0.043 | 4 |
Ti2ZnP2O9 (mvc-9747) | 0.2630 | 0.134 | 4 |
MgTi2P2O9 (mvc-9760) | 0.1929 | 0.125 | 4 |
V2ZnP2O9 (mvc-10173) | 0.2382 | 0.049 | 4 |
MgCr2P2O9 (mvc-10041) | 0.1723 | 0.750 | 4 |
MgCrNiP2O9 (mvc-8414) | 0.3619 | 0.447 | 5 |
MgFeNiP2O9 (mvc-8280) | 0.2574 | 0.077 | 5 |
ZnNiMoP2O9 (mvc-8300) | 0.3045 | 0.079 | 5 |
MgCoNiP2O9 (mvc-8295) | 0.3683 | 0.093 | 5 |
ZnFeNiP2O9 (mvc-8277) | 0.2211 | 0.087 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5587 | 0.054 | 6 |
LiMnVP2(HO5)2 (mp-765074) | 0.6215 | 0.040 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6328 | 0.000 | 6 |
LiVCrP2(HO5)2 (mp-765078) | 0.6417 | 0.015 | 6 |
LiMnVP2(HO5)2 (mp-765107) | 0.6312 | 0.042 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Zn Cr_pv P O |
Final Energy/Atom-7.1475 eV |
Corrected Energy-441.6470 eV
-441.6470 eV = -400.2606 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 16.1040 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)