material
Y4C7
ID:
mp-9530
DOI:
10.17188/1313314
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-0.277 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. |
Density4.54 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 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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 1 0> | 233.5 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 373.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 169.0 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 256.9 |
| GaAs (mp-2534) | <1 1 1> | <1 0 1> | 113.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 280.2 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 186.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 307.6 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 186.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 256.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 186.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.4 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 163.5 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 303.6 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 210.2 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 89.3 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 268.0 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 256.9 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 186.8 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 268.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 373.7 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 186.8 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 163.5 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 256.9 |
| Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 256.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 233.5 |
| MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 277.1 |
| MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 277.1 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 210.2 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 256.9 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 163.5 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 256.9 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 140.1 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 186.8 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 256.4 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 280.2 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 163.5 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 116.8 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 140.1 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 210.2 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 186.8 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 303.6 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 140.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 163.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 307.6 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 178.7 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 227.5 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 280.2 |
| CdTe (mp-406) | <1 0 0> | <0 1 0> | 256.9 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 178.7 |
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 |
|---|---|---|---|
| Sr6CoC2N7 (mp-721246) | 0.7043 | 0.000 | 4 |
| Sr6FeC2N7 (mp-569547) | 0.6383 | 0.037 | 4 |
| MgNb2(PbO3)3 (mp-673624) | 0.6645 | 0.006 | 4 |
| Tl4Fe(CN)6 (mp-654202) | 0.6966 | 0.110 | 4 |
| K5H(CN2)2 (mp-777297) | 0.6570 | 0.000 | 4 |
| Lu4C7 (mp-15178) | 0.1417 | 0.000 | 2 |
| Ho4C7 (mp-15177) | 0.0236 | 0.003 | 2 |
| Ho4C7 (mp-1154) | 0.5577 | 0.000 | 2 |
| Lu3BC3 (mp-10566) | 0.6447 | 0.000 | 3 |
| Pr5B2C5 (mp-571510) | 0.6924 | 0.009 | 3 |
| Dy5B2C5 (mp-18628) | 0.6627 | 0.000 | 3 |
| Sr6Cu3N5 (mp-29136) | 0.7419 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: C Y_sv |
Final Energy/Atom-8.5002 eV |
Corrected Energy-187.0044 eV
-187.0044 eV = -187.0044 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 86049
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)