material
Ag2Mo2O7
ID:
mp-641167
DOI:
10.17188/1280019
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 OrderingNon-magnetic |
Formation Energy / Atom-1.583 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2Mo2O7 |
Band Gap2.028 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 |
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
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 249.1 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 236.1 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 328.9 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 234.9 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 216.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 234.9 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 166.1 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 234.9 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 281.9 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 234.9 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 286.2 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 141.0 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 166.1 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 234.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 166.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 234.9 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 234.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 216.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 328.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 249.1 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 249.1 |
| Ag (mp-124) | <1 1 1> | <0 1 0> | 234.9 |
| LiF (mp-1138) | <1 1 1> | <0 1 0> | 234.9 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 281.9 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 328.9 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 234.9 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 249.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 286.2 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 234.9 |
| Al (mp-134) | <1 1 1> | <0 1 0> | 234.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 234.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 249.1 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 94.0 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 187.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 328.9 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 249.1 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 222.6 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 249.1 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 328.9 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 222.6 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 157.7 |
| MgO (mp-1265) | <1 1 1> | <0 1 1> | 95.4 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 141.0 |
| SiC (mp-7631) | <1 0 0> | <1 1 0> | 236.1 |
| C (mp-66) | <1 1 0> | <0 1 0> | 141.0 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 328.9 |
| MgO (mp-1265) | <1 1 0> | <0 1 1> | 286.2 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 157.7 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 216.6 |
| GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 234.9 |
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 |
|---|---|---|---|
| TaZnBiO5 (mvc-7449) | 0.4195 | 0.124 | 4 |
| Ca2Nb2SnO8 (mvc-81) | 0.5581 | 0.092 | 4 |
| Ca2Nb2CrO8 (mvc-546) | 0.5507 | 0.083 | 4 |
| Ca2Ta2CrO8 (mvc-2725) | 0.5540 | 0.082 | 4 |
| Li3V(TeO3)4 (mp-771850) | 0.5430 | 0.071 | 4 |
| TaSe2 (mp-542621) | 0.7463 | 0.614 | 2 |
| MnN (mvc-13808) | 0.7258 | 0.264 | 2 |
| Bi2O3 (mp-674644) | 0.6111 | 0.639 | 2 |
| Al2O3 (mp-755066) | 0.6736 | 0.089 | 2 |
| Cd2Bi6O11 (mp-676923) | 0.4853 | 0.122 | 3 |
| K2Te4O9 (mp-29128) | 0.5372 | 0.000 | 3 |
| AgIO3 (mp-27384) | 0.5056 | 0.000 | 3 |
| Sn3WO6 (mp-566092) | 0.5338 | 0.046 | 3 |
| Y3TaO7 (mp-675821) | 0.5301 | 0.121 | 3 |
| LaZnCrBiO6 (mvc-9918) | 0.6452 | 0.148 | 5 |
| Ba2Tl2Zn2Sn3O10 (mvc-2762) | 0.6055 | 0.363 | 5 |
| LaZnFeBiO6 (mvc-9044) | 0.6776 | 0.099 | 5 |
| Rb4NaW2N5O (mp-705510) | 0.7237 | 0.948 | 5 |
| CsScAsO4F (mp-699401) | 0.7440 | 0.256 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points8 |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Ag Mo_pv O |
Final Energy/Atom-6.1245 eV |
Corrected Energy-317.3892 eV
-317.3892 eV = -269.4771 eV (uncorrected energy) - 28.2480 eV (MP Advanced Correction) - 19.6641 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 154826
Submitted by
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)