material
ZnCr2(CuO4)2
ID:
mvc-10466
DOI:
10.17188/1317869
Final Magnetic Moment0.000 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-1.467 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.105 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnCr2O4 + Cu2O3 + Cr5O12 + ZnCrO4 |
Band Gap0.274 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <0 1 0> | 309.5 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 297.9 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 232.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 216.6 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.8 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 77.4 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 154.7 |
| Te2W (mp-22693) | <1 0 0> | <0 1 0> | 309.5 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 94.4 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 283.3 |
| TePb (mp-19717) | <1 1 0> | <0 1 0> | 309.5 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 162.5 |
| KCl (mp-23193) | <1 1 0> | <0 1 0> | 232.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.8 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 270.8 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 99.3 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 270.8 |
| GaSe (mp-1943) | <1 1 1> | <0 1 0> | 232.1 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 113.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 99.3 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 324.9 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 297.9 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 270.8 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 216.6 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.8 |
| GaSe (mp-1943) | <1 1 0> | <0 1 0> | 232.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 94.4 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 216.6 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 226.2 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 324.9 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 309.5 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 309.5 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 216.6 |
| MgO (mp-1265) | <1 1 1> | <1 1 0> | 125.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 283.3 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 270.8 |
| MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 283.3 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 77.4 |
| C (mp-66) | <1 1 0> | <1 0 0> | 198.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 162.5 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 108.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 226.2 |
| CdTe (mp-406) | <1 1 0> | <0 1 0> | 309.5 |
| GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 232.1 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 297.9 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 324.9 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 324.9 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 99.3 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 309.5 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| MnSiO3 (mp-647680) | 0.5679 | 1.255 | 3 |
| Cr9(PO4)8 (mp-31678) | 0.5714 | 0.111 | 3 |
| Ni7(PO4)6 (mp-771985) | 0.6094 | 0.058 | 3 |
| Ni2P2O7 (mp-745012) | 0.5896 | 0.000 | 3 |
| Zn2As2O7 (mp-781624) | 0.5554 | 0.013 | 3 |
| MgV2(CuO4)2 (mvc-12094) | 0.2057 | 0.032 | 4 |
| V2Zn(CuO4)2 (mvc-10435) | 0.2461 | 0.043 | 4 |
| MgMn2(CuO4)2 (mvc-10463) | 0.2243 | 0.215 | 4 |
| MgCo2(CuO4)2 (mvc-10461) | 0.2359 | 0.147 | 4 |
| LiV3Fe2CuO12 (mp-767459) | 0.6932 | 2.323 | 5 |
| Li7MnP4O14F (mp-762708) | 0.6385 | 0.151 | 5 |
| Li7FeP4O14F (mp-762690) | 0.6143 | 0.126 | 5 |
| Al2CuSi2O7F2 (mp-557084) | 0.6579 | 0.034 | 5 |
| LiMnPO4F (mp-25552) | 0.6865 | 0.000 | 5 |
| Li2MnVP2(O4F)2 (mp-777436) | 0.6736 | 0.150 | 6 |
| Li2MnVP2(O4F)2 (mp-777197) | 0.6979 | 0.200 | 6 |
| Li2MnVP2(O4F)2 (mp-777194) | 0.6978 | 0.142 | 6 |
| Li2MnVP2(O4F)2 (mp-792971) | 0.7043 | 0.163 | 6 |
| Li2MnVP2(O4F)2 (mp-777203) | 0.6482 | 0.101 | 6 |
Calculation Summary
Structure Optimization
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-5.9830 eV |
Corrected Energy-349.6917 eV
-349.6917 eV = -311.1144 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 16.1040 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)