material

Cr3Ir

ID:

mp-1609

DOI:

10.17188/1191557


Tags: Chromium iridium (3/1)

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
Unknown
Formation Energy / Atom
-0.063 eV

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

Energy Above Hull / Atom
0.013 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
11.50 g/cm3

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

Decomposes To
CrIr3 + Cr
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
Pm3n [223]
Hall
-P 4n 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]
ZnO (mp-2133) <0 0 1> <1 1 1> 0.001 37.4
Ag (mp-124) <1 0 0> <1 0 0> 0.001 86.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 237.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 21.6
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.001 262.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.002 91.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.004 244.6
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.005 112.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.005 91.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.005 244.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.005 173.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.010 61.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.011 43.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.017 194.6
Ni (mp-23) <1 1 1> <1 1 1> 0.018 149.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.020 336.3
SiC (mp-7631) <1 1 1> <1 1 0> 0.031 244.6
Al (mp-134) <1 1 1> <1 1 1> 0.043 112.3
Al (mp-134) <1 1 0> <1 1 0> 0.043 91.7
Au (mp-81) <1 0 0> <1 0 0> 0.044 86.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.048 194.6
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.063 262.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.084 194.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.085 262.1
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.105 187.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.111 91.7
InAs (mp-20305) <1 1 1> <1 1 1> 0.117 262.1
AlN (mp-661) <1 1 0> <1 1 0> 0.118 244.6
Cu (mp-30) <1 1 0> <1 1 0> 0.125 336.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.127 61.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.144 262.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.144 43.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.147 37.4
AlN (mp-661) <1 0 0> <1 0 0> 0.151 281.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.156 122.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.164 91.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.176 183.5
TiO2 (mp-390) <1 0 0> <1 1 0> 0.181 336.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.185 108.1
NaCl (mp-22862) <1 0 0> <1 1 1> 0.195 262.1
BN (mp-984) <0 0 1> <1 1 0> 0.201 152.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.204 129.7
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.213 187.2
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.214 151.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.260 194.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.264 151.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.266 151.3
Mg (mp-153) <0 0 1> <1 1 1> 0.297 112.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.319 61.2
Au (mp-81) <1 1 0> <1 1 0> 0.326 275.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
456 186 186 0 0 0
186 456 186 0 0 0
186 186 456 0 0 0
0 0 0 87 0 0
0 0 0 0 87 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.8 -0.8 0 0 0
-0.8 2.9 -0.8 0 0 0
-0.8 -0.8 2.9 0 0 0
0 0 0 11.5 0 0
0 0 0 0 11.5 0
0 0 0 0 0 11.5
Shear Modulus GV
106 GPa
Bulk Modulus KV
276 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
276 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
276 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Ir
Final Energy/Atom
-9.5086 eV
Corrected Energy
-76.0685 eV
-76.0685 eV = -76.0685 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102779
  • 102780

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)