material
Ca2Ag7
ID:
mp-16770
DOI:
10.17188/1192155
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-0.242 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. |
Density7.24 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | <0 0 1> | 322.5 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.0 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 238.6 |
| AlN (mp-661) | <1 1 0> | <0 1 1> | 192.0 |
| AlN (mp-661) | <1 1 1> | <0 1 1> | 288.0 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 215.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 215.0 |
| GaAs (mp-2534) | <1 1 1> | <0 1 0> | 238.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 53.8 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 238.6 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 238.6 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 215.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 192.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 318.1 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 96.0 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 96.0 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 268.8 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.8 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 192.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 96.0 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 268.8 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 238.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 161.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 53.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 107.5 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 238.6 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 137.5 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 318.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 322.5 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 107.5 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 322.5 |
| MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 238.6 |
| MoS2 (mp-1434) | <1 1 1> | <0 1 0> | 238.6 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 161.3 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 137.5 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 167.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 107.5 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 268.8 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 322.5 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 268.8 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 322.5 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 161.3 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 96.0 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 268.8 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 107.5 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 288.0 |
| MgO (mp-1265) | <1 0 0> | <0 1 1> | 288.0 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 96.0 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 288.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Th4H15 (mp-24202) | 0.5796 | 0.000 | 2 |
| Yb2Mg (mp-980663) | 0.5549 | 0.038 | 2 |
| Lu7Te (mp-542388) | 0.5883 | 0.007 | 2 |
| Yb2Ag7 (mp-569486) | 0.1061 | 0.000 | 2 |
| Zr2Ni7 (mp-2717) | 0.3118 | 0.000 | 2 |
| Li12Al3Si4 (mp-14378) | 0.6742 | 0.083 | 3 |
| Sc5(In2Rh)2 (mp-18645) | 0.6670 | 0.000 | 3 |
| Mn3Al9Si (mp-15819) | 0.7020 | 0.000 | 3 |
| YIn2Ni9 (mp-672335) | 0.6636 | 0.013 | 3 |
| Li12Mg3Si4 (mp-8331) | 0.6772 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ag |
Final Energy/Atom-2.8885 eV |
Corrected Energy-51.9929 eV
-51.9929 eV = -51.9929 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 55510
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)