Final Magnetic Moment1.000 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-1.570 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.106 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. |
Density3.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnCr2O4 + Cu2O3 + Cr5O12 + ZnCrO4 |
Band Gap0.351 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 MauguinP2/c [13] |
Hall-P 2yc |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 172.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 247.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 165.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 247.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 123.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 114.5 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 129.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 172.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 258.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 247.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 258.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 247.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 123.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 258.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 86.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 229.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 229.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 229.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 264.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 229.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 258.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 258.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 165.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 247.7 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 259.8 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 123.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 247.7 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 123.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 165.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 247.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 165.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 247.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 247.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 165.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 200.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 165.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 258.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 247.7 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 123.9 |
WS2 (mp-224) | <1 1 1> | <1 0 1> | 247.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 247.7 |
C (mp-48) | <1 1 1> | <1 1 0> | 132.2 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 200.6 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 247.8 |
WSe2 (mp-1821) | <1 1 1> | <1 0 1> | 247.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 258.4 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 247.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 86.1 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 200.6 |
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 |
---|---|---|---|
Mn4Si4O13 (mp-767874) | 0.5814 | 0.073 | 3 |
MnSiO3 (mp-647680) | 0.6134 | 0.308 | 3 |
Cr2P2O7 (mp-705599) | 0.6178 | 0.000 | 3 |
Cr4Si4O13 (mp-768078) | 0.5675 | 0.079 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.6070 | 0.028 | 3 |
V2ZnCuO7 (mvc-6490) | 0.3665 | 0.020 | 4 |
ZnCuMo2O7 (mvc-6675) | 0.3311 | 0.128 | 4 |
MgCr2CuO7 (mvc-6623) | 0.4711 | 1.176 | 4 |
ZnCuSb2O7 (mvc-6285) | 0.4590 | 0.243 | 4 |
Ta2ZnCuO7 (mvc-6319) | 0.4693 | 0.139 | 4 |
Li2V2SiGeO10 (mp-771932) | 0.7492 | 0.046 | 5 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.6850 | 0.709 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Zn Cr_pv Cu_pv O |
Final Energy/Atom-6.1483 eV |
Corrected Energy-459.4378 eV
-459.4378 eV = -405.7856 eV (uncorrected energy) - 29.4962 eV (MP Anion Correction) - 24.1560 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)