material
H2
ID:
mp-570752
DOI:
10.17188/1272714
- Large change in a lattice parameter during relaxation.
- Large change in volume during relaxation.
Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density0.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2 |
Band Gap6.594 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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 1> | <1 1 1> | 122.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 78.2 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 176.0 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 136.8 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 195.6 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 122.5 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 203.3 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 136.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 203.3 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 156.5 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 270.4 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 240.3 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 240.3 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 97.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 237.1 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 163.3 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.8 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 245.0 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 159.6 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 210.3 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 58.7 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 332.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 195.6 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 215.2 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.2 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 169.4 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 304.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 300.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 330.5 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 330.5 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 326.7 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 210.3 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.4 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 240.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 81.7 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 237.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 205.2 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 254.3 |
| LiF (mp-1138) | <1 0 0> | <1 1 1> | 81.7 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.0 |
| InAs (mp-20305) | <1 1 0> | <1 1 1> | 163.3 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 90.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 270.4 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 90.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 270.4 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 195.6 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 304.9 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 296.4 |
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 |
|---|---|---|---|
| MoAs (mp-9998) | 0.6689 | 0.048 | 2 |
| AlSn (mp-7760) | 0.4670 | 0.199 | 2 |
| Si3Pt (mp-972763) | 0.0428 | 0.268 | 2 |
| MgAs (mp-973740) | 0.2654 | 0.147 | 2 |
| GaAu (mp-30379) | 0.5570 | 0.000 | 2 |
| Ge (mp-1061054) | 0.7372 | 0.344 | 1 |
| Rb (mp-1063817) | 0.6256 | 0.165 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H |
Final Energy/Atom-1.1120 eV |
Corrected Energy-6.4795 eV
-6.4795 eV = -2.2239 eV (uncorrected energy) - 4.2555 eV (MP Gas Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 28344
Submitted by
User remarks:
- High pressure experimental phase
- Dihydrogen
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)