material

Y2AgIr
ID:

mp-866160
DOI:

10.17188/1311414

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
-0.587 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
9.01 g/cm3

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

Decomposes To
Stable
Band Gap
0.099 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
We have not yet calculated a detailed bandstructure for this material

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]
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 249.4
Ge (mp-32) <1 1 0> <1 1 0> 0.001 141.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 86.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 86.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.005 249.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.007 70.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.007 86.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.007 259.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.009 282.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.012 282.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.022 249.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.023 141.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.026 199.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.026 249.4
BN (mp-984) <0 0 1> <1 0 0> 0.028 349.1
AlN (mp-661) <1 0 0> <1 0 0> 0.039 249.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.043 282.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.043 349.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.044 259.1
Mg (mp-153) <0 0 1> <1 0 0> 0.049 349.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.050 141.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.051 259.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.062 249.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.072 211.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.082 199.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.083 86.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.101 349.1
C (mp-48) <0 0 1> <1 1 0> 0.101 211.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.102 349.1
NaCl (mp-22862) <1 1 1> <1 1 0> 0.105 282.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.113 249.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.119 249.4
Ni (mp-23) <1 0 0> <1 0 0> 0.124 49.9
Ni (mp-23) <1 1 0> <1 1 0> 0.125 70.5
Ni (mp-23) <1 1 1> <1 1 1> 0.125 86.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.127 149.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.155 349.1
C (mp-66) <1 1 1> <1 0 0> 0.178 349.1
C (mp-66) <1 1 0> <1 0 0> 0.178 249.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.189 249.4
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.208 282.1
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.220 211.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.240 349.1
Al (mp-134) <1 1 0> <1 1 0> 0.260 70.5
Al (mp-134) <1 1 1> <1 1 1> 0.261 86.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.265 249.4
GaAs (mp-2534) <1 1 1> <1 1 0> 0.266 282.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.294 282.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.303 249.4
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.322 259.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
137 78 78 0 0 0
78 137 78 0 0 0
78 78 137 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
12.5 -4.6 -4.6 0 0 0
-4.6 12.5 -4.6 0 0 0
-4.6 -4.6 12.5 0 0 0
0 0 0 29.8 0 0
0 0 0 0 29.8 0
0 0 0 0 0 29.8
Shear Modulus GV
32 GPa
Bulk Modulus KV
98 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.35

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.134 4
LiMgSbPd (mp-10179) 0.0000 0.066 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Yb3Mn (mp-979955) 0.0000 0.311 2
Si3Ge (mp-972751) 0.0000 0.539 2
K3Hg (mp-983388) 0.0000 0.058 2
K3Sn (mp-973614) 0.0000 0.102 2
LiCd3 (mp-973940) 0.0000 0.015 2
ScZnRh2 (mp-867769) 0.0000 0.000 3
Pr2ZnHg (mp-975650) 0.0000 0.024 3
GdMgCd2 (mp-865590) 0.0000 0.000 3
MnAlIr2 (mp-864950) 0.0000 0.000 3
Sm2CdIr (mp-978555) 0.0000 0.000 3
Be (mp-20) 0.0000 0.083 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.137 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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
28
U Values
--
Pseudopotentials
VASP PAW: Y_sv Ag Ir
Final Energy/Atom
-6.7454 eV
Corrected Energy
-26.9817 eV
-26.9817 eV = -26.9817 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)