material

YAlAg2

ID:

mp-865504

DOI:

10.17188/1310783


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
-0.337 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
6.82 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 188.3
Cu (mp-30) <1 0 0> <1 0 0> 0.000 235.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 235.4
CdS (mp-672) <1 1 0> <1 1 0> 0.002 199.7
CdS (mp-672) <0 0 1> <1 1 1> 0.003 244.6
C (mp-66) <1 1 0> <1 1 0> 0.013 199.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.013 244.6
InP (mp-20351) <1 1 0> <1 1 0> 0.015 199.7
InP (mp-20351) <1 1 1> <1 1 1> 0.015 244.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.019 282.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.037 329.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.040 133.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.042 329.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.053 163.1
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.081 332.9
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.093 266.3
GaN (mp-804) <1 1 0> <1 1 0> 0.105 266.3
Au (mp-81) <1 1 0> <1 1 0> 0.119 199.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.122 188.3
NaCl (mp-22862) <1 1 1> <1 0 0> 0.133 282.4
GaP (mp-2490) <1 1 1> <1 1 0> 0.139 266.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.141 188.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.143 332.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.146 235.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.146 266.3
BN (mp-984) <1 0 0> <1 0 0> 0.151 235.4
Si (mp-149) <1 0 0> <1 0 0> 0.155 235.4
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.170 163.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.181 332.9
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.187 163.1
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.196 282.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.197 94.1
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.198 332.9
TiO2 (mp-390) <1 1 0> <1 1 0> 0.198 266.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.199 235.4
Cu (mp-30) <1 1 0> <1 1 0> 0.203 199.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.212 81.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.214 199.7
Ag (mp-124) <1 1 0> <1 1 0> 0.218 199.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.220 188.3
Ni (mp-23) <1 0 0> <1 1 1> 0.221 244.6
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.223 163.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.234 188.3
Al (mp-134) <1 1 1> <1 0 0> 0.235 141.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.236 266.3
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.237 141.2
GaAs (mp-2534) <1 1 1> <1 0 0> 0.238 282.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.250 199.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.252 244.6
AlN (mp-661) <1 0 1> <1 1 0> 0.256 332.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 77 77 0 0 0
77 99 77 0 0 0
77 77 99 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
30.9 -13.5 -13.5 0 0 0
-13.5 30.9 -13.5 0 0 0
-13.5 -13.5 30.9 0 0 0
0 0 0 39.9 0 0
0 0 0 0 39.9 0
0 0 0 0 0 39.9
Shear Modulus GV
20 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
0.81
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlPd2Au (mp-865232) 0.0000 0.001 3
Yb2HgGe (mp-865909) 0.0000 0.000 3
Ti2ZnRe (mp-866183) 0.0000 0.000 3
TiTc2Mo (mp-866213) 0.0000 0.000 3
Er2IrRu (mp-867214) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Tl3Zn (mp-981380) 0.0000 0.138 2
SnBi3 (mp-978882) 0.0000 0.138 2
Si3Ru (mp-978509) 0.0000 0.553 2
Li3Pu (mp-977299) 0.0000 0.428 2
Li3Pr (mp-976321) 0.0000 0.190 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Y_sv Al Ag
Final Energy/Atom
-4.3052 eV
Corrected Energy
-17.2207 eV
-17.2207 eV = -17.2207 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)