material

Ca3Al7Ag2

ID:

mp-11430

DOI:

10.17188/1187824


Tags: Silver aluminum calcium (2/7/3)

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
-0.314 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
3.53 g/cm3

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

Decomposes To
Stable
Band Gap
0.018 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 0.001 110.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 330.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.003 192.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.005 247.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.005 247.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.013 220.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.015 302.7
Ag (mp-124) <1 1 1> <0 0 1> 0.015 357.7
C (mp-48) <0 0 1> <0 0 1> 0.016 110.1
Mg (mp-153) <0 0 1> <0 0 1> 0.027 247.7
Au (mp-81) <1 1 1> <0 0 1> 0.056 357.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.065 165.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.069 330.2
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.071 151.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.086 330.2
GaN (mp-804) <1 1 1> <1 0 1> 0.091 154.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.108 110.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.123 220.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.124 302.7
C (mp-48) <1 0 0> <0 0 1> 0.151 302.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.154 220.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.156 151.6
C (mp-66) <1 1 0> <0 0 1> 0.158 357.7
Ni (mp-23) <1 1 0> <0 0 1> 0.175 137.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.195 110.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.206 110.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.215 27.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.224 55.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.235 357.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.235 192.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.236 151.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.241 27.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.246 330.2
GaN (mp-804) <0 0 1> <0 0 1> 0.258 27.5
Ni (mp-23) <1 0 0> <0 0 1> 0.260 192.6
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.269 55.0
CdS (mp-672) <0 0 1> <0 0 1> 0.307 110.1
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.323 55.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.324 357.7
AlN (mp-661) <1 0 1> <0 0 1> 0.330 330.2
Al (mp-134) <1 1 1> <0 0 1> 0.337 27.5
ZnO (mp-2133) <1 1 1> <0 0 1> 0.338 220.2
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.340 55.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.340 165.1
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.341 220.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.341 151.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.356 357.7
GaN (mp-804) <1 1 0> <0 0 1> 0.365 330.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.367 192.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.372 110.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 34 36 -3 -0 0
34 113 36 3 0 0
36 36 128 0 0 0
-3 3 0 39 0 0
-0 0 0 0 39 -3
0 0 0 0 -3 39
Compliance Tensor Sij (10-12Pa-1)
10.3 -2.4 -2.2 1 0 0
-2.4 10.3 -2.2 -1 0 0
-2.2 -2.2 9.1 0 0 0
1 -1 0 25.6 0 0
0 0 0 0 25.6 2
0 0 0 0 2 25.6
Shear Modulus GV
40 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Al Ca_sv Ag
Final Energy/Atom
-3.4720 eV
Corrected Energy
-41.6639 eV
-41.6639 eV = -41.6639 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104173

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)