material

Ca5Ag3

ID:

mp-31172

DOI:

10.17188/1205478


Tags: Silver calcium (3/5)

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
Unknown
Formation Energy / Atom
-0.290 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
3.62 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.002 64.6
ZnO (mp-2133) <1 1 0> <1 1 1> 0.003 180.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.005 323.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.011 64.6
Al (mp-134) <1 1 0> <0 0 1> 0.012 323.1
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.013 135.8
C (mp-48) <1 0 1> <0 0 1> 0.015 258.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.017 64.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.024 64.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.026 129.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.028 323.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.029 323.1
Ni (mp-23) <1 0 0> <0 0 1> 0.030 323.1
Al (mp-134) <1 0 0> <0 0 1> 0.032 64.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.038 258.5
BN (mp-984) <1 1 1> <1 0 0> 0.040 238.9
C (mp-66) <1 0 0> <0 0 1> 0.041 64.6
InP (mp-20351) <1 0 0> <0 0 1> 0.043 323.1
Cu (mp-30) <1 0 0> <0 0 1> 0.047 64.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.053 323.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.054 323.1
AlN (mp-661) <1 0 1> <0 0 1> 0.054 193.8
NaCl (mp-22862) <1 1 0> <1 0 1> 0.055 135.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.056 323.1
BN (mp-984) <1 0 0> <0 0 1> 0.064 193.8
CdS (mp-672) <1 1 1> <0 0 1> 0.069 258.5
GaAs (mp-2534) <1 1 0> <0 0 1> 0.071 323.1
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.082 135.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.083 193.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.089 64.6
BN (mp-984) <1 0 1> <0 0 1> 0.093 258.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.105 258.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.112 129.2
Ge (mp-32) <1 1 0> <0 0 1> 0.116 323.1
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.127 129.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.127 323.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.131 323.1
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.139 135.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.139 64.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.145 64.6
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.146 193.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.164 323.1
CdS (mp-672) <1 0 0> <0 0 1> 0.166 323.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.171 323.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.172 129.2
SiC (mp-7631) <1 1 0> <1 0 0> 0.175 238.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.179 64.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.185 323.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.186 323.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.186 258.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 22 23 0 0 0
22 48 23 0 0 0
23 23 38 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
31.5 -7.3 -14.8 0 0 0
-7.3 31.5 -14.8 0 0 0
-14.8 -14.8 44.6 0 0 0
0 0 0 63.4 0 0
0 0 0 0 63.4 0
0 0 0 0 0 66.5
Shear Modulus GV
14 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
15
U Values
--
Pseudopotentials
VASP PAW: Ag Ca_sv
Final Energy/Atom
-2.6014 eV
Corrected Energy
-41.6224 eV
-41.6224 eV = -41.6224 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 57355

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)