material

AcAgAu2
ID:

mp-862972
DOI:

10.17188/1309784

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
-0.562 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
12.17 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
AlN (mp-661) <1 1 0> <1 1 0> 306.0
AlN (mp-661) <1 1 1> <1 1 0> 229.5
GaAs (mp-2534) <1 0 0> <1 0 0> 270.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 229.5
GaN (mp-804) <1 0 0> <1 0 0> 270.4
GaN (mp-804) <1 1 0> <1 1 0> 229.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 281.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 306.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 306.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 270.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 153.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 270.4
InAs (mp-20305) <1 1 0> <1 1 0> 153.0
CdS (mp-672) <0 0 1> <1 0 0> 270.4
LiF (mp-1138) <1 0 0> <1 0 0> 216.3
BaF2 (mp-1029) <1 1 1> <1 1 1> 281.0
KCl (mp-23193) <1 0 0> <1 0 0> 216.3
KCl (mp-23193) <1 1 0> <1 1 0> 229.5
KCl (mp-23193) <1 1 1> <1 1 1> 281.0
Te2W (mp-22693) <1 1 0> <1 1 0> 229.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 54.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 216.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 324.5
TePb (mp-19717) <1 0 0> <1 0 0> 216.3
InAs (mp-20305) <1 1 1> <1 1 1> 281.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 270.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 216.3
CdS (mp-672) <1 1 0> <1 1 0> 153.0
YVO4 (mp-19133) <1 0 0> <1 1 0> 229.5
Te2Mo (mp-602) <1 0 1> <1 1 1> 281.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 93.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 270.4
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 270.4
Ag (mp-124) <1 0 0> <1 0 0> 270.4
Ag (mp-124) <1 1 1> <1 0 0> 270.4
GaSe (mp-1943) <0 0 1> <1 0 0> 270.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 270.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 93.7
MoS2 (mp-1434) <0 0 1> <1 1 0> 306.0
Al (mp-134) <1 0 0> <1 0 0> 216.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 229.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 270.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 324.5
CdTe (mp-406) <1 0 0> <1 0 0> 216.3
MgO (mp-1265) <1 1 0> <1 1 0> 76.5
MgO (mp-1265) <1 1 1> <1 1 1> 93.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 108.2
C (mp-66) <1 0 0> <1 0 0> 216.3
C (mp-66) <1 1 0> <1 1 0> 306.0
C (mp-66) <1 1 1> <1 0 0> 270.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
84 63 63 0 0 0
63 84 63 0 0 0
63 63 84 0 0 0
0 0 0 -6 0 0
0 0 0 0 -6 0
0 0 0 0 0 -6
Compliance Tensor Sij (10-12Pa-1)
34.1 -14.7 -14.7 0 0 0
-14.7 34.1 -14.7 0 0 0
-14.7 -14.7 34.1 0 0 0
0 0 0 -160.2 0 0
0 0 0 0 -160.2 0
0 0 0 0 0 -160.2
Shear Modulus GV
0 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
-18 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
-9 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
-5.10
Poisson's Ratio
0.56

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiDy2Ir (mp-861915) 0.0000 0.000 3
MnGaRh2 (mp-864949) 0.0000 0.000 3
Lu2AgHg (mp-865446) 0.0000 0.000 3
SmAgHg2 (mp-867218) 0.0000 0.000 3
LiCdPd2 (mp-867924) 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
ZnCr3 (mp-971752) 0.0000 0.230 2
ZnCo3 (mp-971744) 0.0000 0.076 2
In3Ga (mp-974309) 0.0000 0.047 2
PrCd3 (mp-862755) 0.0000 0.000 2
LiZn3 (mp-865907) 0.0000 0.002 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: Ac Ag Au
Final Energy/Atom
-3.9337 eV
Corrected Energy
-15.7349 eV
-15.7349 eV = -15.7349 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)