material
NdMn12
ID:
mp-20642
DOI:
10.17188/1195773
Final Magnetic Moment3.024 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 / Atom0.056 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density8.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd + Mn |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 118.6 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 276.7 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 158.1 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 79.1 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 118.6 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 210.1 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 280.1 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 276.7 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 197.6 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 197.6 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 79.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 279.5 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 335.4 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 160.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 279.5 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 276.7 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 140.0 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 118.6 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 279.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 197.6 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 197.6 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 118.6 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 197.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 237.2 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 279.5 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 197.6 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 316.2 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 316.2 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 197.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 316.2 |
| TePb (mp-19717) | <1 0 0> | <1 1 0> | 223.6 |
| TePb (mp-19717) | <1 1 1> | <1 1 0> | 223.6 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 355.7 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 70.0 |
| GaSe (mp-1943) | <1 0 0> | <1 1 1> | 268.8 |
| BN (mp-984) | <0 0 1> | <1 1 1> | 268.8 |
| BN (mp-984) | <1 0 0> | <1 1 1> | 268.8 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 316.2 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 316.2 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 118.6 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 79.1 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 197.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 210.1 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 140.0 |
| CdTe (mp-406) | <1 0 0> | <1 1 0> | 223.6 |
| CdTe (mp-406) | <1 1 1> | <1 0 0> | 79.1 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 355.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 276.7 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 316.2 |
| SiC (mp-7631) | <0 0 1> | <1 1 0> | 223.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ThMn12 (mp-31221) | 0.0804 | 0.010 | 2 |
| DyMn12 (mp-20656) | 0.1188 | 0.000 | 2 |
| GdMn12 (mp-639892) | 0.2099 | 0.018 | 2 |
| HoMn12 (mp-14015) | 0.1254 | 0.000 | 2 |
| YMn12 (mp-22508) | 0.1273 | 0.002 | 2 |
| Dy(SiNi5)2 (mp-542389) | 0.6254 | 0.000 | 3 |
| Y(Mn2Fe)4 (mp-982188) | 0.2243 | 0.019 | 3 |
| Zr5(In2Rh)2 (mp-632693) | 0.6029 | 0.000 | 3 |
| Hf5(In2Rh)2 (mp-510052) | 0.5962 | 0.000 | 3 |
| Tb(SiNi5)2 (mp-21601) | 0.6238 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points26 |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Nd_3 |
Final Energy/Atom-8.7657 eV |
Corrected Energy-113.9545 eV
-113.9545 eV = -113.9545 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 26822
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)