material
NdSe2
ID:
mp-570707
DOI:
10.17188/1275870
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 OrderingNon-magnetic |
Formation Energy / Atom-1.629 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. |
Density6.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSe + Nd10Se19 |
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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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) | <1 1 0> | <1 1 0> | 242.0 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 251.5 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 319.2 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 252.9 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 251.5 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 319.2 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 141.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 283.7 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 319.2 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 354.7 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 251.5 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 151.7 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 283.7 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 216.6 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 248.3 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 319.2 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.7 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 160.9 |
| InAs (mp-20305) | <1 0 0> | <1 0 1> | 151.7 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 107.8 |
| InAs (mp-20305) | <1 1 1> | <1 0 0> | 251.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 283.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 141.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 202.3 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 319.2 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 151.7 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 141.9 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 319.2 |
| CdS (mp-672) | <1 1 1> | <1 1 1> | 264.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 50.6 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 70.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 319.2 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 241.4 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 177.3 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 242.0 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 107.8 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 35.5 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 50.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 323.3 |
| BN (mp-984) | <0 0 1> | <1 1 0> | 242.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 151.7 |
| Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 248.3 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 141.9 |
| Al (mp-134) | <1 1 0> | <1 0 1> | 202.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 319.2 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 141.9 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 177.3 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 202.3 |
| TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 288.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| NdS2 (mp-13568) | 0.4137 | 0.000 | 2 |
| LaTe2 (mp-571576) | 0.4076 | 0.000 | 2 |
| CeS2 (mp-13567) | 0.3726 | 0.010 | 2 |
| LaSe2 (mp-570668) | 0.1309 | 0.000 | 2 |
| PrSe2 (mp-570205) | 0.0218 | 0.000 | 2 |
| ScSi2Rh (mp-22307) | 0.6874 | 0.000 | 3 |
| SmTiGe (mp-5919) | 0.6832 | 0.000 | 3 |
| NdAsSe (mp-690674) | 0.5348 | 0.000 | 3 |
| CeAsSe (mp-607004) | 0.4365 | 0.000 | 3 |
| GdTiGe (mp-20869) | 0.6794 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Se |
Final Energy/Atom-5.5439 eV |
Corrected Energy-66.5266 eV
-66.5266 eV = -66.5266 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 414619
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)