material

Y2CuIr

ID:

mp-865594

DOI:

10.17188/1310872


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
NM
Formation Energy / Atom
-0.580 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.015 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
8.70 g/cm3

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

Decomposes To
Y5Ir3 + YCu5 + YCu2
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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Si (mp-149) <1 0 0> <1 0 0> 0.000 239.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 239.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 191.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.002 191.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.004 95.7
Cu (mp-30) <1 1 0> <1 1 0> 0.004 203.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.014 203.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.014 248.6
Ag (mp-124) <1 1 0> <1 1 0> 0.019 270.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.028 191.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.053 191.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.059 270.6
C (mp-48) <0 0 1> <1 0 0> 0.069 334.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.071 203.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.081 191.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.091 270.6
InP (mp-20351) <1 1 0> <1 1 0> 0.092 203.0
InP (mp-20351) <1 1 1> <1 1 1> 0.092 248.6
Mg (mp-153) <1 1 1> <1 0 0> 0.106 239.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.124 191.4
CdS (mp-672) <0 0 1> <1 1 1> 0.139 248.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.139 143.5
AlN (mp-661) <0 0 1> <1 0 0> 0.141 334.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.142 239.2
CdS (mp-672) <1 0 0> <1 0 0> 0.148 143.5
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.150 270.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.158 203.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.174 239.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.180 135.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.183 143.5
Cu (mp-30) <1 0 0> <1 0 0> 0.185 239.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.186 191.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.225 239.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.228 191.4
CdS (mp-672) <1 1 0> <1 1 0> 0.229 203.0
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.244 165.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.260 67.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.260 82.9
Ni (mp-23) <1 1 1> <1 0 0> 0.275 334.9
Ni (mp-23) <1 1 0> <1 0 0> 0.278 239.2
BN (mp-984) <0 0 1> <1 0 0> 0.283 334.9
C (mp-66) <1 1 0> <1 1 0> 0.316 203.0
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.321 165.7
GaAs (mp-2534) <1 1 1> <1 0 0> 0.354 287.1
Ge (mp-32) <1 1 1> <1 0 0> 0.360 287.1
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.365 287.1
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.379 165.7
Al (mp-134) <1 1 0> <1 1 0> 0.385 67.7
Al (mp-134) <1 1 1> <1 1 1> 0.386 82.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.386 239.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
150 76 76 0 0 0
76 150 76 0 0 0
76 76 150 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
10.1 -3.4 -3.4 0 0 0
-3.4 10.1 -3.4 0 0 0
-3.4 -3.4 10.1 0 0 0
0 0 0 25.4 0 0
0 0 0 0 25.4 0
0 0 0 0 0 25.4
Shear Modulus GV
38 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrCaHg2 (mp-980947) 0.0000 0.019 3
Sm2MgRu (mp-972493) 0.0000 0.099 3
PrTmTl2 (mp-975793) 0.0000 0.011 3
PaTlAu2 (mp-862830) 0.0000 0.000 3
YbInHg2 (mp-865790) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
LiMgSbPt (mp-571584) 0.0000 0.051 4
LiMgSbPd (mp-10179) 0.0000 0.090 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
K3Hg (mp-983388) 0.0000 0.063 2
SbPt3 (mp-973353) 0.0000 0.106 2
ScZn3 (mp-973143) 0.0000 0.018 2
ReSn3 (mp-974545) 0.0000 0.743 2
PmH3 (mp-862910) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.446 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.139 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 Cu_pv Ir
Final Energy/Atom
-7.0479 eV
Corrected Energy
-28.1915 eV
Uncorrected energy = -28.1915 eV Corrected energy = -28.1915 eV

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)