material
NdH2
ID:
mp-24096
DOI:
10.17188/1199908
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.724 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 151.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 211.6 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 151.1 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 128.2 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 213.7 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 241.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 30.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.7 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 52.4 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 151.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 272.0 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 151.1 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.0 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 209.4 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 272.0 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 90.7 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 332.5 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 157.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 241.8 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 85.5 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 299.2 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.8 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.0 |
| KCl (mp-23193) | <1 1 1> | <1 1 1> | 209.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 128.2 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 171.0 |
| InAs (mp-20305) | <1 1 1> | <1 1 1> | 209.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 42.7 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 211.6 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 314.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 60.5 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 272.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 151.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 256.5 |
| CdS (mp-672) | <0 0 1> | <1 1 0> | 299.2 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 299.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.1 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 256.5 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 209.4 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 342.0 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 332.5 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 272.0 |
| TePb (mp-19717) | <1 0 0> | <1 1 1> | 261.8 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 128.2 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 209.4 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 171.0 |
| Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 171.0 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 151.1 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 256.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| YbH2 (mp-634751) | 0.0000 | 0.059 | 2 |
| HgF2 (mp-8177) | 0.0000 | 0.000 | 2 |
| Ga2Pt (mp-22095) | 0.0000 | 0.000 | 2 |
| HoH2 (mp-24152) | 0.0000 | 0.000 | 2 |
| K2Te (mp-1747) | 0.0000 | 0.000 | 2 |
| GdPbAu (mp-20415) | 0.0000 | 0.000 | 3 |
| MnSbPd (mp-4142) | 0.0000 | 0.204 | 3 |
| LiGaSi (mp-11390) | 0.0000 | 0.052 | 3 |
| HoBiPt (mp-30455) | 0.0000 | 0.000 | 3 |
| MgCuSn (mp-11361) | 0.0000 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: H Nd_3 |
Final Energy/Atom-4.4722 eV |
Corrected Energy-13.4167 eV
-13.4167 eV = -13.4167 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 56076
- 44877
- 638381
- 638385
- 638386
- 638387
- 164280
Submitted by
User remarks:
- origin unknown
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)