material

TiGaRu2

ID:

mp-865448

DOI:

10.17188/1310741


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
-0.615 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
9.31 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

X-Ray Diffraction

    Select radiation source:
  • 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> 0.000 258.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 258.7
Ge (mp-32) <1 0 0> <1 0 0> 0.000 298.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 149.4
Si (mp-149) <1 0 0> <1 0 0> 0.001 149.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.015 224.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.015 298.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.023 149.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.024 211.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.024 258.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.025 258.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.026 211.2
C (mp-48) <0 0 1> <1 1 1> 0.031 194.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.033 194.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.040 258.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.045 298.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.048 258.7
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.061 261.4
Cu (mp-30) <1 1 0> <1 1 0> 0.063 316.9
BN (mp-984) <0 0 1> <1 0 0> 0.065 261.4
Mg (mp-153) <1 1 0> <1 1 0> 0.068 316.9
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.070 258.7
AlN (mp-661) <0 0 1> <1 0 0> 0.090 298.7
Au (mp-81) <1 0 0> <1 0 0> 0.100 298.7
Ni (mp-23) <1 1 0> <1 1 0> 0.138 52.8
Ni (mp-23) <1 1 1> <1 1 1> 0.140 64.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.150 186.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.156 186.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.159 316.9
GaN (mp-804) <1 0 0> <1 0 0> 0.159 186.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.163 64.7
ZnO (mp-2133) <0 0 1> <1 1 0> 0.170 264.0
Mg (mp-153) <1 1 1> <1 0 0> 0.177 149.4
LaF3 (mp-905) <1 0 0> <1 1 1> 0.180 323.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.186 261.4
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.188 186.7
GaN (mp-804) <1 1 0> <1 1 0> 0.195 316.9
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.202 194.0
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.217 258.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.221 298.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.222 149.4
GaN (mp-804) <1 0 1> <1 1 0> 0.223 264.0
Ag (mp-124) <1 0 0> <1 0 0> 0.231 298.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.232 149.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.241 224.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.242 158.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.245 194.0
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.254 258.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.254 194.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.291 158.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
298 168 168 0 0 0
168 298 168 0 0 0
168 168 298 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
5.6 -2 -2 0 0 0
-2 5.6 -2 0 0 0
-2 -2 5.6 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 9.8
Shear Modulus GV
87 GPa
Bulk Modulus KV
211 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
211 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
AlVFeCo (mp-1008530) 0.0000 0.027 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
Yb3V (mp-979942) 0.0000 0.453 2
PrW3 (mp-975787) 0.0000 0.774 2
NaTm3 (mp-976863) 0.0000 0.325 2
RbAl (mp-975530) 0.0000 0.658 2
ScTc3 (mp-867262) 0.0000 0.000 2
SmAgAu2 (mp-867254) 0.0000 0.000 3
Li2DyTl (mp-865581) 0.0000 0.000 3
Ca2BiAu (mp-867799) 0.0000 0.000 3
MgSc2Ru (mp-866079) 0.0000 0.081 3
Lu2ZnCu (mp-973662) 0.0000 0.000 3
He (mp-23158) 0.0000 0.000 1
Ta (mp-50) 0.0000 0.000 1
Cr (mp-90) 0.0000 0.000 1
Tl (mp-39) 0.0000 0.000 1
Hf (mp-100) 0.0000 0.181 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ga_d Ru_pv
Final Energy/Atom
-7.9872 eV
Corrected Energy
-31.9487 eV
-31.9487 eV = -31.9487 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)