material

Ti2CrIr

ID:

mp-861656

DOI:

10.17188/1309249


Material Details

Final Magnetic Moment
0.667 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-0.545 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
9.76 g/cm3

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

Decomposes To
Stable
Band Gap
0.123 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
  • 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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 188.4
Cu (mp-30) <1 0 0> <1 0 0> 0.007 339.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.009 65.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.015 263.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.019 261.1
GaN (mp-804) <1 1 0> <1 1 0> 0.019 319.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.019 213.2
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.019 261.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.020 150.7
Mg (mp-153) <1 1 1> <1 0 0> 0.022 150.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.022 65.3
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.024 188.4
BN (mp-984) <0 0 1> <1 1 1> 0.024 65.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.025 319.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.031 195.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.032 159.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.033 150.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.035 195.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.037 226.1
AlN (mp-661) <0 0 1> <1 1 1> 0.040 261.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.051 263.8
Mg (mp-153) <1 1 0> <1 1 0> 0.051 319.8
GaN (mp-804) <1 0 1> <1 1 0> 0.053 266.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.058 213.2
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.058 195.8
Si (mp-149) <1 0 0> <1 0 0> 0.064 150.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.066 150.7
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.071 261.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.072 261.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.072 150.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.073 261.1
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.074 261.1
Ge (mp-32) <1 0 0> <1 0 0> 0.074 301.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.079 263.8
C (mp-66) <1 0 0> <1 1 0> 0.080 266.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.086 150.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.086 263.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.097 195.8
Al (mp-134) <1 1 1> <1 1 1> 0.097 195.8
SiC (mp-8062) <1 1 1> <1 0 0> 0.104 263.8
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.120 188.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.148 188.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.161 188.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.168 301.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.177 159.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.177 188.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.187 65.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.190 53.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.196 37.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.198 266.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
319 125 125 0 0 0
125 319 125 0 0 0
125 125 319 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
4 -1.1 -1.1 0 0 0
-1.1 4 -1.1 0 0 0
-1.1 -1.1 4 0 0 0
0 0 0 14.4 0 0
0 0 0 0 14.4 0
0 0 0 0 0 14.4
Shear Modulus GV
80 GPa
Bulk Modulus KV
190 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Cr_pv Ir
Final Energy/Atom
-9.1207 eV
Corrected Energy
-36.4828 eV
-36.4828 eV = -36.4828 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)