material

Ti2CoIr

ID:

mp-861639

DOI:

10.17188/1309238


Material Details

Final Magnetic Moment
1.417 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.630 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
10.03 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 150.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 212.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.000 259.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.004 225.0
Si (mp-149) <1 0 0> <1 0 0> 0.010 150.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.013 150.0
Ge (mp-32) <1 0 0> <1 0 0> 0.014 300.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.015 259.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.016 259.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.016 262.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.017 212.2
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.020 259.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.027 262.5
Mg (mp-153) <1 1 0> <1 1 0> 0.031 318.2
BN (mp-984) <0 0 1> <1 0 0> 0.040 262.5
Cu (mp-30) <1 0 0> <1 0 0> 0.050 337.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.060 318.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.060 65.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.063 300.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.071 187.5
Mg (mp-153) <1 1 1> <1 0 0> 0.071 150.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.075 187.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.076 187.5
GaN (mp-804) <1 1 0> <1 1 0> 0.079 318.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.090 65.0
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.095 194.9
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.095 194.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.102 150.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.107 259.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.108 159.1
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.108 259.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.109 194.9
GaN (mp-804) <1 0 1> <1 1 0> 0.111 265.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.111 300.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.116 194.9
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.118 150.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.119 259.8
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.126 259.8
AlN (mp-661) <0 0 1> <1 1 1> 0.126 259.8
Cu (mp-30) <1 1 0> <1 1 0> 0.141 318.2
SiC (mp-8062) <1 1 1> <1 0 0> 0.163 262.5
C (mp-66) <1 0 0> <1 1 0> 0.178 265.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.184 150.0
Au (mp-81) <1 0 0> <1 0 0> 0.187 300.0
GaN (mp-804) <1 0 0> <1 0 0> 0.190 187.5
LaF3 (mp-905) <1 0 0> <1 1 1> 0.218 324.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.219 194.9
Al (mp-134) <1 1 1> <1 1 1> 0.219 194.9
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.228 187.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.231 265.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 165 165 0 0 0
165 251 165 0 0 0
165 165 251 0 0 0
0 0 0 84 0 0
0 0 0 0 84 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
8.3 -3.3 -3.3 0 0 0
-3.3 8.3 -3.3 0 0 0
-3.3 -3.3 8.3 0 0 0
0 0 0 11.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 11.9
Shear Modulus GV
68 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
193 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
193 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Co Ir
Final Energy/Atom
-8.5736 eV
Corrected Energy
-34.2945 eV
-34.2945 eV = -34.2945 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)