material
NdZn2
ID:
mp-30800
DOI:
10.17188/1205163
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 OrderingUnknown |
Formation Energy / Atom-0.358 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. |
Density7.03 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.2 |
| KCl (mp-23193) | <1 1 0> | <0 1 1> | 293.7 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 244.7 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 342.6 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 265.2 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 282.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 171.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 240.6 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 282.1 |
| CdS (mp-672) | <1 0 0> | <0 1 1> | 342.6 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 278.8 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 103.1 |
| CdS (mp-672) | <1 1 1> | <1 0 1> | 330.3 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 282.1 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 282.1 |
| LiF (mp-1138) | <1 1 1> | <1 1 0> | 265.2 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 275.0 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 195.8 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 265.2 |
| Te2W (mp-22693) | <1 1 0> | <1 0 0> | 112.8 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 209.1 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 244.7 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 137.5 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 198.2 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 309.4 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 313.6 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 174.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 169.2 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 198.9 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 264.2 |
| Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 265.2 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 275.0 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 225.6 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 275.0 |
| Ag (mp-124) | <1 1 1> | <1 1 0> | 265.2 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 282.1 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 330.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 206.2 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 169.2 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 171.9 |
| GaSe (mp-1943) | <0 0 1> | <1 1 0> | 198.9 |
| BN (mp-984) | <0 0 1> | <1 0 1> | 66.1 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 56.4 |
| BN (mp-984) | <1 1 0> | <1 1 0> | 66.3 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 198.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 275.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 309.4 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 331.5 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 198.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 330.3 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ErZn2 (mp-1025096) | 0.2530 | 0.000 | 2 |
| SmZn2 (mp-962) | 0.1807 | 0.000 | 2 |
| NdCu2 (mp-11852) | 0.2631 | 0.000 | 2 |
| LaZn2 (mp-567258) | 0.1553 | 0.000 | 2 |
| TmZn2 (mp-569406) | 0.2363 | 0.000 | 2 |
| TmNiGe (mp-21157) | 0.4507 | 0.000 | 3 |
| CeNiGe (mp-20616) | 0.3990 | 0.000 | 3 |
| CaCuSn (mp-570879) | 0.4537 | 0.000 | 3 |
| TbNiGe (mp-21424) | 0.4182 | 0.000 | 3 |
| HoNiGe (mp-542171) | 0.3511 | 0.000 | 3 |
| Mn (mp-35) | 0.6869 | 0.000 | 1 |
| Hg (mp-864900) | 0.7490 | 0.001 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points84 |
U Values-- |
PseudopotentialsVASP PAW: Zn Nd_3 |
Final Energy/Atom-2.7947 eV |
Corrected Energy-16.7681 eV
-16.7681 eV = -16.7681 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 105301
Submitted by
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)