material
Nd4Ge7
ID:
mp-29778
DOI:
10.17188/1204239
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 OrderingNM |
Formation Energy / Atom-0.729 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. |
Density7.02 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 MauguinC2221 [20] |
HallC 2c 2 |
Point Group222 |
Crystal Systemorthorhombic |
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%)
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 1 0> | 219.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 146.3 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 292.6 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 292.6 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 219.4 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 73.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 292.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 146.3 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 292.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 219.4 |
| Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 185.0 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 292.6 |
| Ag (mp-124) | <1 1 0> | <0 1 1> | 224.2 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 292.6 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 219.4 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 219.4 |
| LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 254.9 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 146.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 219.4 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 292.6 |
| TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 292.6 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 292.6 |
| SiC (mp-7631) | <1 0 0> | <1 1 0> | 185.0 |
| LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 254.9 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 224.2 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 73.1 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 254.9 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 254.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 219.4 |
| C (mp-66) | <1 0 0> | <0 0 1> | 254.9 |
| C (mp-66) | <1 1 1> | <0 1 0> | 219.4 |
| Mg (mp-153) | <1 1 1> | <0 1 0> | 146.3 |
| PbS (mp-21276) | <1 0 0> | <0 1 0> | 73.1 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 254.9 |
| GaP (mp-2490) | <1 0 0> | <0 1 0> | 146.3 |
| InP (mp-20351) | <1 0 0> | <0 1 0> | 73.1 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 254.9 |
| GaTe (mp-542812) | <0 0 1> | <0 1 1> | 224.2 |
| GaTe (mp-542812) | <1 0 -1> | <0 1 1> | 224.2 |
| GaTe (mp-542812) | <1 0 1> | <0 1 0> | 292.6 |
| Ge (mp-32) | <1 0 0> | <0 1 0> | 292.6 |
| PbSe (mp-2201) | <1 1 0> | <0 1 0> | 219.4 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 146.3 |
| Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 190.0 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 292.6 |
| Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 254.9 |
| ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 73.1 |
| SiC (mp-11714) | <0 0 1> | <0 1 0> | 292.6 |
| SiC (mp-11714) | <1 0 1> | <0 0 1> | 254.9 |
| Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 73.1 |
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 |
|---|---|---|---|
| KAg3Se2 (mp-9782) | 0.7403 | 0.000 | 3 |
| Ce7(GePd2)2 (mp-683992) | 0.6804 | 0.190 | 3 |
| Ce3(GeRh)2 (mp-21597) | 0.7450 | 0.000 | 3 |
| Nb2Te6I (mp-28745) | 0.7418 | 0.000 | 3 |
| Dy3Ge5 (mp-505577) | 0.4542 | 0.001 | 2 |
| Sm3Ge5 (mp-580126) | 0.4388 | 0.004 | 2 |
| Pr4Ge7 (mp-867190) | 0.0824 | 0.000 | 2 |
| Nd3Ge5 (mp-2015) | 0.4268 | 0.000 | 2 |
| Ho14Ge23 (mp-29774) | 0.4001 | 0.066 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Ge_d |
Final Energy/Atom-5.4017 eV |
Corrected Energy-118.8384 eV
-118.8384 eV = -118.8384 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 237697
- 88224
Submitted by
User remarks:
- Neodymium germanide (4/7)
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)