material

Al2CoIr
ID:

mp-867319
DOI:

10.17188/1311986

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
-0.776 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
9.85 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 278.9
Cu (mp-30) <1 1 0> <1 1 0> 0.000 147.9
GaN (mp-804) <0 0 1> <1 1 1> 0.002 241.5
Au (mp-81) <1 0 0> <1 0 0> 0.003 34.9
Au (mp-81) <1 1 0> <1 1 0> 0.003 49.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.017 181.1
GaN (mp-804) <1 0 1> <1 0 0> 0.023 209.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.025 278.9
Al (mp-134) <1 0 0> <1 0 0> 0.028 278.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.039 313.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.041 60.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.041 174.3
Ag (mp-124) <1 0 0> <1 0 0> 0.042 34.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.043 174.3
Ag (mp-124) <1 1 0> <1 1 0> 0.045 49.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.048 241.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.058 147.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.060 60.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.060 313.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.063 174.3
GaTe (mp-542812) <1 0 0> <1 1 1> 0.067 181.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.072 295.8
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.081 345.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.081 278.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.081 174.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.084 174.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.095 313.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.098 174.3
Mg (mp-153) <1 0 1> <1 0 0> 0.109 209.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.112 174.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.113 313.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.129 139.4
Mg (mp-153) <0 0 1> <1 1 0> 0.133 246.5
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.139 246.5
WS2 (mp-224) <0 0 1> <1 1 0> 0.140 246.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.153 345.1
Au (mp-81) <1 1 1> <1 0 0> 0.154 244.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.168 313.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.174 313.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.187 147.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.190 181.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.195 348.6
Te2W (mp-22693) <0 1 1> <1 1 0> 0.198 295.8
AlN (mp-661) <1 1 1> <1 1 0> 0.199 197.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.216 313.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.219 313.7
CdS (mp-672) <0 0 1> <1 1 1> 0.221 60.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.228 348.6
AlN (mp-661) <1 0 1> <1 1 0> 0.230 246.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.238 278.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
283 155 155 0 -0 -0
155 283 155 0 -0 -0
155 155 283 0 -0 -0
0 0 0 122 -0 -0
-0 -0 -0 -0 122 0
-0 -0 -0 -0 0 122
Compliance Tensor Sij (10-12Pa-1)
5.7 -2 -2 0 0 0
-2 5.7 -2 0 0 0
-2 -2 5.7 0 0 0
0 0 0 8.2 0 0
0 0 0 0 8.2 0
0 0 0 0 0 8.2
Shear Modulus GV
99 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
90 GPa
Bulk Modulus KR
198 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
198 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.29

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.134 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Yb3Re (mp-980049) 0.0000 0.543 2
ReP3 (mp-974565) 0.0000 0.815 2
Li3Ge (mp-867342) 0.0000 0.007 2
Li3Nd (mp-976264) 0.0000 0.197 2
ZnSn3 (mp-980905) 0.0000 0.130 2
Tm2NiIr (mp-865365) 0.0000 0.000 3
YbMgTl2 (mp-865813) 0.0000 0.000 3
Er2MgTl (mp-983556) 0.0000 0.000 3
LiNd2Os (mp-977391) 0.0000 0.000 3
Sc2AgRu (mp-862473) 0.0000 0.000 3
Ta (mp-50) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.137 1
Cr (mp-90) 0.0000 0.000 1
I (mp-684663) 0.0000 0.455 1
Tl (mp-39) 0.0000 0.000 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
432
U Values
--
Pseudopotentials
VASP PAW: Al Co Ir
Final Energy/Atom
-6.6445 eV
Corrected Energy
-26.5778 eV
-26.5778 eV = -26.5778 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)