material
SrCrO4
ID:
mp-603935
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 OrderingNM |
Formation Energy / Atom-2.374 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrCrO4 |
Band Gap2.838 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 |
Electronic Structure
Band Structure and Density of States
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) | <0 0 1> | <0 1 0> | 311.3 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 155.6 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 183.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 259.4 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.9 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 245.0 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 311.3 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 259.4 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 240.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 245.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 306.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 306.2 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 259.4 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 259.4 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 259.4 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 245.0 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 61.2 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 201.9 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 259.4 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 245.0 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 306.2 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 306.2 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 176.9 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 173.1 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 176.9 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 259.7 |
| TePb (mp-19717) | <1 1 0> | <0 1 0> | 311.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 176.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 176.9 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 294.9 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 311.3 |
| BN (mp-984) | <0 0 1> | <0 1 1> | 235.6 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 306.2 |
| BN (mp-984) | <1 0 1> | <1 0 1> | 259.7 |
| BN (mp-984) | <1 1 1> | <0 1 1> | 235.6 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 61.2 |
| GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 259.4 |
| GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 259.4 |
| GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 259.4 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 294.9 |
| Mg (mp-153) | <1 0 1> | <0 1 0> | 259.4 |
| Mg (mp-153) | <1 1 0> | <0 1 0> | 259.4 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 259.4 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 245.0 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 294.9 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 176.9 |
| LaF3 (mp-905) | <1 1 0> | <1 0 0> | 183.7 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 245.0 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 259.4 |
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 |
|---|---|---|---|
| Ba2TaN3 (mp-17400) | 0.5311 | 0.000 | 3 |
| AlPI8 (mp-568423) | 0.6001 | 0.000 | 3 |
| Tl2CrO4 (mp-24926) | 0.5484 | 0.012 | 3 |
| Ca2SiO4 (mp-1019563) | 0.5289 | 0.233 | 3 |
| Ba2NbN3 (mp-17024) | 0.5241 | 0.000 | 3 |
| VBi(PbO3)2 (mp-631621) | 0.6003 | 0.031 | 4 |
| Sn3PO4F3 (mp-546757) | 0.6388 | 0.000 | 4 |
| GaHg2SbCl4 (mp-568031) | 0.6242 | 0.001 | 4 |
| KVPbO4 (mp-562135) | 0.6208 | 0.000 | 4 |
| AlHg2SbCl4 (mp-570828) | 0.6426 | 0.000 | 4 |
| PBr7 (mp-647343) | 0.6100 | 0.000 | 2 |
| PBr5 (mp-22874) | 0.6202 | 0.000 | 2 |
| K2Zn3P4(HO3)4 (mp-707310) | 0.7282 | 0.010 | 5 |
| LiH5S(NO2)2 (mp-504426) | 0.7148 | 0.088 | 5 |
| VH12N3O5F2 (mp-744736) | 0.6552 | 0.354 | 5 |
| VH8N2O5F (mp-744534) | 0.5716 | 0.478 | 5 |
| SrZnP2WO8 (mvc-3145) | 0.7101 | 0.279 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Sr_sv Cr_pv O |
Final Energy/Atom-6.7590 eV |
Corrected Energy-181.2051 eV
Uncorrected energy = -162.2171 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -181.2051 eV
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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)