material
AlH12(NO5)3
ID:
mp-699485
DOI:
10.17188/1285519
Final Magnetic Moment0.065 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-1.398 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density1.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlH12(NO5)3 |
Band Gap3.371 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 MauguinIa3 [206] |
Hall-I 2b 2c 3 |
Point Groupm3 |
Crystal Systemcubic |
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%)
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 |
|---|---|---|---|
| H5IO6 (mp-27773) | 0.6777 | 0.016 | 3 |
| H5IO6 (mp-625174) | 0.7193 | 0.022 | 3 |
| H5IO6 (mp-625256) | 0.6931 | 0.032 | 3 |
| Al2H12(SeO5)3 (mp-740731) | 0.5843 | 0.067 | 4 |
| MgH12(NO6)2 (mp-734042) | 0.4449 | 0.000 | 4 |
| Al2H12(SeO5)3 (mp-707424) | 0.5593 | 0.000 | 4 |
| MgH6(CO3)2 (mp-556127) | 0.4363 | 0.083 | 4 |
| CoH4(CO3)2 (mp-25492) | 0.5751 | 0.028 | 4 |
| MnH30C8(N13O9)2 (mp-744693) | 0.6308 | 0.270 | 5 |
| ZrH14C2(N4F3)2 (mp-722263) | 0.6372 | 0.064 | 5 |
| CaH16C4(NO)10 (mp-721699) | 0.5303 | 0.147 | 5 |
| MgGeH12(OF)6 (mp-541747) | 0.6486 | 0.000 | 5 |
| SiH12C2(NF)6 (mp-697253) | 0.6245 | 0.000 | 5 |
| CrCo3H24C6(N10O11)3 (mp-744721) | 0.6162 | 0.638 | 6 |
| SiH10C2N4(OF3)2 (mp-722686) | 0.5925 | 0.022 | 6 |
| SiH18C2N8(OF3)2 (mp-766429) | 0.5982 | 0.088 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al H N O |
Final Energy/Atom-5.5966 eV |
Corrected Energy-736.1153 eV
-736.1153 eV = -693.9779 eV (uncorrected energy) - 42.1374 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 96765
Submitted by
User remarks:
- Hexaaquaaluminium trinitrate(V)
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)