material
Na6U(Mo2O9)2
ID:
mp-561342
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-2.386 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density3.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2Mo2O7 + Na2U2O7 + Na2MoO4 |
Band Gap2.240 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
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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 1 1> | <0 1 0> | 195.2 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 278.4 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 292.8 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 208.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 208.8 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 292.8 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 208.8 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 143.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 208.8 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 278.4 |
| BN (mp-984) | <0 0 1> | <1 -1 1> | 191.3 |
| C (mp-66) | <1 0 0> | <0 1 0> | 292.8 |
| C (mp-66) | <1 1 0> | <0 1 0> | 292.8 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 278.4 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 208.8 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 278.4 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 208.8 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 208.8 |
| Ni (mp-23) | <1 1 0> | <0 1 0> | 292.8 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 207.2 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 292.8 |
| C (mp-48) | <0 0 1> | <0 0 1> | 278.4 |
| WS2 (mp-224) | <1 0 1> | <0 0 1> | 139.2 |
| ZrO2 (mp-2858) | <0 1 0> | <1 -1 0> | 169.0 |
| ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 255.3 |
| C (mp-48) | <1 0 0> | <1 -1 -1> | 173.9 |
| ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 278.4 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 278.4 |
| CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 103.6 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 139.2 |
| CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 208.8 |
| MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 208.8 |
| TiO2 (mp-390) | <0 0 1> | <0 1 0> | 292.8 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 208.8 |
| MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 278.4 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 139.2 |
| ZnO (mp-2133) | <1 1 1> | <1 -1 1> | 191.3 |
| Cu (mp-30) | <1 1 0> | <0 1 0> | 292.8 |
| LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 143.9 |
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 |
|---|---|---|---|
| Ce2Mo4O15 (mp-648971) | 0.5518 | 0.024 | 3 |
| La5(SiN3)3 (mp-569576) | 0.7126 | 0.000 | 3 |
| Gd2W4O15 (mp-773214) | 0.5440 | 0.829 | 3 |
| Pr2Mo4O15 (mp-565651) | 0.5850 | 0.011 | 3 |
| Ce5(SiN3)3 (mp-571312) | 0.7004 | 0.062 | 3 |
| Li3Bi2(PO4)3 (mp-684042) | 0.6857 | 0.044 | 4 |
| Na6U(SO5)4 (mp-867972) | 0.5736 | 0.146 | 4 |
| K10MnMo7O27 (mp-566664) | 0.6683 | 0.072 | 4 |
| LiSi2(BiO3)3 (mp-757781) | 0.6496 | 0.052 | 4 |
| MgSb2P2O9 (mvc-9682) | 0.6850 | 0.148 | 4 |
| BaBi12Mo4WO34 (mp-582874) | 0.6860 | 0.018 | 5 |
| Na2SrVP2O9 (mp-565217) | 0.7421 | 0.000 | 5 |
| SrMgTi(PO4)2 (mvc-2641) | 0.5595 | 0.152 | 5 |
| SrCaTi(PO4)2 (mvc-2770) | 0.7020 | 0.149 | 5 |
| Ca7NbSi4O17F (mp-542863) | 0.7419 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Na_pv U Mo_pv O |
Final Energy/Atom-6.6909 eV |
Corrected Energy-438.4184 eV
Uncorrected energy = -388.0704 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-3.202 eV/atom x 8.0 atoms) = -25.6160 eV
Corrected energy = -438.4184 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 92826
Submitted by
User remarks:
- Hexasodium tetrakis(molybdato)dioxouranate
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)