material

TiAlRh2

ID:

mp-866153

DOI:

10.17188/1311407


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
-0.989 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
8.10 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
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]
MgO (mp-1265) <1 1 1> <1 0 0> -0.094 187.8
AlN (mp-661) <1 0 0> <1 0 0> -0.093 187.8
LaF3 (mp-905) <0 0 1> <1 0 0> -0.025 225.3
SiC (mp-7631) <1 0 0> <1 0 0> -0.024 187.8
SiC (mp-11714) <1 0 0> <1 0 0> -0.022 187.8
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.006 262.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 150.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 260.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 212.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.007 225.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.007 187.8
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.012 260.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.013 262.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.016 212.5
Si (mp-149) <1 0 0> <1 0 0> 0.018 150.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.022 150.2
Ge (mp-32) <1 0 0> <1 0 0> 0.023 300.5
Mg (mp-153) <1 1 0> <1 1 0> 0.024 318.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.028 260.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.028 260.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.030 318.7
Cu (mp-30) <1 0 0> <1 0 0> 0.030 338.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.041 65.0
Mg (mp-153) <1 1 1> <1 0 0> 0.046 150.2
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.046 187.8
BN (mp-984) <0 0 1> <1 0 0> 0.047 262.9
GaN (mp-804) <1 1 0> <1 1 0> 0.054 318.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.063 262.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.067 65.0
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.069 195.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.070 150.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.070 262.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.072 262.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.077 300.5
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.080 260.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.081 159.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.084 195.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.090 195.1
SiC (mp-8062) <1 1 1> <1 0 0> 0.094 262.9
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.095 260.2
GaN (mp-804) <1 0 1> <1 1 0> 0.097 265.6
AlN (mp-661) <0 0 1> <1 1 1> 0.099 260.2
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.107 150.2
GaN (mp-804) <1 0 0> <1 0 0> 0.110 187.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.113 225.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.124 195.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.127 300.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.136 150.2
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.140 212.5
C (mp-66) <1 0 0> <1 1 0> 0.153 265.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 204 204 0 0 0
204 172 204 0 0 0
204 204 172 0 0 0
0 0 0 92 0 0
0 0 0 0 92 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
-20.6 11.2 11.2 0 0 0
11.2 -20.6 11.2 0 0 0
11.2 11.2 -20.6 0 0 0
0 0 0 10.9 0 0
0 0 0 0 10.9 0
0 0 0 0 0 10.9
Shear Modulus GV
49 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
-53 GPa
Bulk Modulus KR
193 GPa
Shear Modulus GVRH
-2 GPa
Bulk Modulus KVRH
193 GPa
Elastic Anisotropy
-9.61
Poisson's Ratio
0.51

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Al Rh_pv
Final Energy/Atom
-7.5749 eV
Corrected Energy
-30.2998 eV
-30.2998 eV = -30.2998 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)