material
Ta2CrNO5
ID:
mp-779348
DOI:
10.17188/1306320
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-2.689 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density8.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2O5 + CrN |
Band Gap1.270 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 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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
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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> | <1 0 0> | 176.0 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 219.9 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 307.9 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 113.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 113.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.5 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 265.3 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 176.0 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 263.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 294.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 203.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 339.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 271.9 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 307.9 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 351.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 198.4 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 331.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 339.9 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.0 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 339.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 347.2 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 248.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 339.9 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 271.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 181.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 294.6 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 294.6 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 248.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 226.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 203.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 248.9 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 339.9 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 248.9 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 203.9 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 198.4 |
| LiF (mp-1138) | <1 1 0> | <1 1 1> | 265.3 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 198.4 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 263.9 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 294.6 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.3 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 226.6 |
| Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 331.6 |
| Ag (mp-124) | <1 1 0> | <1 1 1> | 265.3 |
| Ag (mp-124) | <1 1 1> | <1 0 1> | 248.0 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 203.9 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 62.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 226.6 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 88.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ta2CrNO5 (mp-849938) | 0.1465 | 0.068 | 4 |
| Ta2CrNO5 (mp-849982) | 0.1139 | 0.065 | 4 |
| Ta2CrNO5 (mp-776875) | 0.1590 | 0.071 | 4 |
| LiFe2OF5 (mp-779300) | 0.1783 | 0.046 | 4 |
| LiFe2OF5 (mp-779997) | 0.1843 | 0.046 | 4 |
| TiO2 (mvc-6590) | 0.3102 | 0.038 | 2 |
| SnO2 (mp-555487) | 0.3326 | 0.012 | 2 |
| TiO2 (mp-766454) | 0.3293 | 0.059 | 2 |
| SiO2 (mp-32667) | 0.3346 | 0.243 | 2 |
| ZrO2 (mp-776386) | 0.3134 | 0.090 | 2 |
| V3O5F (mp-849699) | 0.1785 | 0.042 | 3 |
| V3O5F (mp-764148) | 0.2320 | 0.025 | 3 |
| V2O3F (mp-778595) | 0.2312 | 0.039 | 3 |
| V3O5F (mp-780647) | 0.2065 | 0.027 | 3 |
| Fe3(OF2)2 (mp-779934) | 0.2352 | 0.092 | 3 |
| SrLaMnRuO6 (mp-39239) | 0.6248 | 0.000 | 5 |
| CaLa9Ti5Cr5O30 (mp-694926) | 0.7200 | 0.059 | 5 |
| Ca2La8Ti5Cr5O30 (mp-743953) | 0.7095 | 0.040 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points18 |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ta_pv Cr_pv N O |
Final Energy/Atom-9.4056 eV |
Corrected Energy-180.3498 eV
-180.3498 eV = -169.3009 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 4.0260 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)