material

Ti2ReIr

ID:

mp-865717

DOI:

10.17188/1310939


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
-0.748 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
13.07 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]
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 67.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 67.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 154.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.001 67.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.001 54.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.001 38.7
GaSb (mp-1156) <1 1 1> <1 1 1> 0.003 67.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.003 54.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.003 38.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.014 309.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.015 201.3
CdSe (mp-2691) <1 1 1> <1 1 1> 0.015 67.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.015 54.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.016 38.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.026 201.3
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.029 219.1
BN (mp-984) <0 0 1> <1 1 1> 0.032 201.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.039 309.9
Ag (mp-124) <1 1 1> <1 1 1> 0.040 268.3
Ag (mp-124) <1 1 0> <1 1 0> 0.040 219.1
Ag (mp-124) <1 0 0> <1 0 0> 0.041 154.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.042 193.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.047 309.9
Cu (mp-30) <1 0 0> <1 1 0> 0.062 273.9
AlN (mp-661) <0 0 1> <1 0 0> 0.067 271.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.074 164.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.078 116.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.079 309.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.080 309.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.095 348.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.113 164.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.118 54.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.121 38.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.126 348.6
CdS (mp-672) <0 0 1> <1 1 1> 0.132 201.3
C (mp-66) <1 1 1> <1 1 1> 0.136 67.1
C (mp-66) <1 1 0> <1 1 0> 0.137 54.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.146 348.6
Au (mp-81) <1 1 1> <1 1 1> 0.148 268.3
Au (mp-81) <1 1 0> <1 1 0> 0.149 219.1
Mg (mp-153) <0 0 1> <1 0 0> 0.150 309.9
Au (mp-81) <1 0 0> <1 0 0> 0.153 154.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.166 67.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.196 67.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.198 54.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.203 38.7
Cu (mp-30) <1 1 1> <1 1 1> 0.215 67.1
Cu (mp-30) <1 1 0> <1 1 0> 0.217 54.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.232 67.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.233 54.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
413 147 147 0 0 0
147 413 147 0 0 0
147 147 413 0 0 0
0 0 0 107 0 0
0 0 0 0 107 0
0 0 0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
3 -0.8 -0.8 0 0 0
-0.8 3 -0.8 0 0 0
-0.8 -0.8 3 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 9.4
Shear Modulus GV
117 GPa
Bulk Modulus KV
236 GPa
Shear Modulus GR
116 GPa
Bulk Modulus KR
236 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
236 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Re_pv Ir
Final Energy/Atom
-10.0248 eV
Corrected Energy
-40.0992 eV
-40.0992 eV = -40.0992 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)