material
MgH10C4(N2O3)2
ID:
mp-698365
DOI:
10.17188/1285336
Final Magnetic Moment0.002 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-1.121 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density1.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4CN2O + H6C(NO)2 + MgCO3 + C |
Band Gap4.785 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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 |
|---|---|---|---|
| NiCO4 (mp-763762) | 0.6382 | 0.388 | 3 |
| Bi2B2O7 (mp-753903) | 0.7482 | 0.081 | 3 |
| Mg(NO3)2 (mp-1020058) | 0.7220 | 0.006 | 3 |
| ZnH2(CO2)2 (mp-709039) | 0.3998 | 0.122 | 4 |
| MgH2(CO2)2 (mp-555000) | 0.4054 | 0.128 | 4 |
| ScH3(CO2)3 (mp-557528) | 0.4994 | 0.103 | 4 |
| MnH2(CO2)2 (mp-566598) | 0.6106 | 0.133 | 4 |
| ZnH2(CO2)2 (mp-557581) | 0.4443 | 0.119 | 4 |
| CoH10C4(N2O3)2 (mp-743970) | 0.1494 | 0.060 | 5 |
| ZrH14C2(N4F3)2 (mp-722263) | 0.4388 | 0.064 | 5 |
| Na3MoH6(CO2)6 (mp-579529) | 0.5670 | 0.105 | 5 |
| CaH16C4(NO)10 (mp-721699) | 0.4861 | 0.149 | 5 |
| ZnH10C4(N2O3)2 (mp-698366) | 0.1484 | 0.066 | 5 |
| FeH16C4S4(N4Cl)2 (mp-723036) | 0.6121 | 0.101 | 6 |
| CrCo3H24C6(N10O11)3 (mp-744721) | 0.4819 | 0.638 | 6 |
| MgH24C6N12(ClO6)2 (mp-707907) | 0.5151 | 0.217 | 6 |
| H48PtW6C8(NO)24 (mp-773991) | 0.5603 | 0.069 | 6 |
| MgH40C10Br2(N2O)10 (mp-707720) | 0.4411 | 0.000 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv H C N O |
Final Energy/Atom-6.2483 eV |
Corrected Energy-1283.3771 eV
-1283.3771 eV = -1249.6672 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 109990
Submitted by
User remarks:
- Magnesium diformate - urea (1/2)
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)