material

CaAg2

ID:

mp-13270

DOI:

10.17188/1189490


Tags: Silver calcium (2/1) Calcium silver (1/2)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.303 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
5.92 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Imma [74]
Hall
-I 2b 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-8062) <1 1 0> <1 1 0> 0.003 216.8
WS2 (mp-224) <1 1 0> <0 1 1> 0.005 156.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.005 216.8
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.006 304.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.007 216.8
CsI (mp-614603) <1 1 0> <0 1 1> 0.008 261.1
Ag (mp-124) <1 1 0> <0 1 0> 0.010 195.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.012 144.5
GaTe (mp-542812) <0 0 1> <1 0 0> 0.021 304.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.022 216.8
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.025 216.8
GaTe (mp-542812) <1 0 1> <0 1 0> 0.027 195.2
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.030 144.5
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.030 144.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.035 216.8
Ni (mp-23) <1 0 0> <1 1 1> 0.039 160.3
Au (mp-81) <1 1 0> <0 1 0> 0.039 195.2
ZnO (mp-2133) <1 0 0> <0 1 0> 0.040 351.4
GaN (mp-804) <1 0 0> <1 0 0> 0.044 304.0
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.045 216.8
Te2W (mp-22693) <0 1 1> <1 1 0> 0.045 289.0
SiC (mp-7631) <0 0 1> <0 1 0> 0.048 117.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.051 346.6
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.052 216.8
Ni (mp-23) <1 1 0> <0 1 0> 0.053 351.4
SiC (mp-11714) <0 0 1> <0 1 0> 0.053 117.1
SiC (mp-7631) <1 1 1> <0 0 1> 0.054 242.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.056 216.8
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.057 138.7
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.060 261.1
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.060 261.1
SiC (mp-11714) <1 0 0> <0 0 1> 0.062 346.6
GaSe (mp-1943) <0 0 1> <0 1 0> 0.068 312.4
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.069 261.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.070 182.4
CdS (mp-672) <1 1 1> <0 0 1> 0.073 104.0
C (mp-48) <1 0 1> <0 0 1> 0.074 242.6
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.079 156.2
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.080 156.2
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.080 104.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.085 277.3
Mg (mp-153) <0 0 1> <0 1 0> 0.086 78.1
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.088 52.2
LaF3 (mp-905) <0 0 1> <1 0 0> 0.089 182.4
CdS (mp-672) <1 1 0> <1 0 0> 0.092 304.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.094 60.8
GaP (mp-2490) <1 1 0> <0 1 1> 0.100 261.1
InSb (mp-20012) <1 0 0> <0 1 0> 0.101 312.4
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.102 261.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.102 312.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
61 30 27 0 0 0
30 77 58 0 0 0
27 58 82 0 0 0
0 0 0 19 0 0
0 0 0 0 13 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
20.2 -5.8 -2.6 0 0 0
-5.8 29 -18.5 0 0 0
-2.6 -18.5 26.1 0 0 0
0 0 0 53.8 0 0
0 0 0 0 77.4 0
0 0 0 0 0 72.4
Shear Modulus GV
16 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Ag
Final Energy/Atom
-2.8569 eV
Corrected Energy
-17.1412 eV
-17.1412 eV = -17.1412 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 417225
  • 57354

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)