material
PrSi2Mo2C
ID:
mp-21891
DOI:
10.17188/1197230
Final Magnetic Moment0.001 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-0.436 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. |
Density6.81 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 207.7 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 146.2 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 69.2 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 138.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.6 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 207.7 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 161.5 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 116.9 |
| GaN (mp-804) | <1 1 1> | <1 1 1> | 149.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 107.7 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 161.6 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 92.3 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 130.5 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 161.5 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 321.6 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 263.1 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 305.2 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 293.7 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 204.6 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 125.7 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 197.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 143.6 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 204.6 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 300.0 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 175.4 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 204.6 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 115.4 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 161.6 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 321.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 161.6 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 130.5 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 115.4 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 46.1 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 251.3 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 161.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 161.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 321.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 323.1 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 29.2 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 204.6 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 261.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 323.1 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 87.7 |
| Te2W (mp-22693) | <0 1 0> | <1 0 1> | 321.6 |
| Te2W (mp-22693) | <0 1 1> | <1 1 0> | 293.7 |
| Te2W (mp-22693) | <1 0 0> | <1 1 1> | 186.2 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 335.2 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 269.3 |
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 |
|---|---|---|---|
| HoCr2Si2C (mp-1024999) | 0.2010 | 0.000 | 4 |
| CeSi2Mo2C (mp-1018666) | 0.1035 | 0.000 | 4 |
| CeCr2Si2C (mp-6258) | 0.2019 | 0.000 | 4 |
| LaAl2BOs2 (mp-1071208) | 0.3363 | 0.000 | 4 |
| CeAl2BRu2 (mp-1071272) | 0.3118 | 0.035 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C Si Mo_pv Pr_3 |
Final Energy/Atom-8.2001 eV |
Corrected Energy-49.2007 eV
-49.2007 eV = -49.2007 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 409892
Submitted by
User remarks:
- Praseodymium dimolybdenum disilicide carbide
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)