material
DyMoO4F
ID:
mp-686909
DOI:
10.17188/1284405
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-3.065 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.753 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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 196.7 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 73.2 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 228.4 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 125.1 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 358.9 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 130.5 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 261.0 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 358.9 |
| GaAs (mp-2534) | <1 1 1> | <0 1 1> | 219.7 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 228.4 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 327.9 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 219.7 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 228.4 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 146.5 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 261.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 326.3 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 163.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 327.9 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 261.0 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 228.4 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 327.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 219.7 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 261.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 195.8 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 228.4 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 83.8 |
| CdS (mp-672) | <1 1 0> | <1 0 -1> | 251.0 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 250.2 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 261.0 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 196.7 |
| Te2W (mp-22693) | <1 0 1> | <0 0 1> | 196.7 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 326.3 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 125.1 |
| TePb (mp-19717) | <1 1 0> | <1 0 -1> | 251.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 293.0 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 196.7 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 261.0 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 261.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 219.7 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 163.1 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 326.3 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 196.7 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 97.9 |
| BN (mp-984) | <1 1 0> | <1 1 -1> | 269.4 |
| BN (mp-984) | <1 1 1> | <1 1 -1> | 269.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 163.1 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 228.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 228.4 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 219.7 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 261.0 |
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 |
|---|---|---|---|
| Y2Cr3O12 (mvc-12164) | 0.6643 | 0.037 | 3 |
| La2(MoO4)3 (mp-578938) | 0.5619 | 0.000 | 3 |
| Nd2(MoO4)3 (mp-698669) | 0.5799 | 0.000 | 3 |
| Dy2(WO4)3 (mp-510253) | 0.6689 | 0.038 | 3 |
| Eu2(MoO4)3 (mp-640920) | 0.6402 | 0.000 | 3 |
| TbMoO4F (mp-566864) | 0.0370 | 0.004 | 4 |
| ErMoO4F (mp-565302) | 0.0563 | 0.000 | 4 |
| YMoO4F (mp-566693) | 0.0175 | 0.025 | 4 |
| TmMoO4F (mp-686905) | 0.0697 | 0.000 | 4 |
| HoMoO4F (mp-566496) | 0.0275 | 0.000 | 4 |
| SrZnP2(HO4)2 (mp-697018) | 0.7487 | 0.850 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Dy_3 Mo_pv O F |
Final Energy/Atom-7.3917 eV |
Corrected Energy-232.3269 eV
-232.3269 eV = -206.9663 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 419251
Submitted by
User remarks:
- Dysprosium fluoride molybdate
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)