material

Ti8C5

ID:

mp-27919

DOI:

10.17188/1202075


Tags: Titanium carbide (8/5)

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
Unknown
Formation Energy / Atom
-0.725 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
4.55 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 228.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 228.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.002 228.3
AlN (mp-661) <0 0 1> <0 0 1> 0.005 228.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.010 228.3
Mg (mp-153) <1 0 1> <0 0 1> 0.018 358.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.030 228.3
CdS (mp-672) <0 0 1> <1 0 1> 0.038 290.9
ZnO (mp-2133) <0 0 1> <1 0 1> 0.042 290.9
Ge (mp-32) <1 1 1> <0 0 1> 0.054 228.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.066 228.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.069 32.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.076 290.9
Mg (mp-153) <1 0 0> <1 0 0> 0.076 182.6
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.083 290.9
C (mp-48) <0 0 1> <0 0 1> 0.093 130.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.098 91.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.100 163.1
Ni (mp-23) <1 0 0> <0 0 1> 0.134 260.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.134 293.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.134 293.5
Ni (mp-23) <1 1 0> <1 1 0> 0.135 158.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.136 293.5
C (mp-66) <1 1 1> <1 0 1> 0.145 290.9
Cu (mp-30) <1 1 1> <1 0 1> 0.149 290.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.153 273.9
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.167 290.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.220 358.8
GaN (mp-804) <1 0 0> <1 0 0> 0.230 182.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.248 32.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.252 228.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.257 158.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.260 293.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.264 228.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.265 32.6
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.285 158.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.287 228.3
GaN (mp-804) <1 1 0> <0 0 1> 0.293 293.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.305 32.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.308 228.3
GaN (mp-804) <0 0 1> <0 0 1> 0.318 228.3
AlN (mp-661) <1 0 0> <0 0 1> 0.351 293.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.365 158.2
CdSe (mp-2691) <1 1 0> <1 0 0> 0.384 273.9
GaSb (mp-1156) <1 1 0> <1 0 0> 0.384 273.9
C (mp-48) <1 0 0> <1 0 0> 0.392 273.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.392 97.8
PbSe (mp-2201) <1 1 0> <1 0 0> 0.394 273.9
GaSb (mp-1156) <1 0 0> <1 0 1> 0.397 193.9
CdSe (mp-2691) <1 0 0> <1 0 1> 0.399 193.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
361 93 82 10 0 0
93 361 82 -10 0 0
82 82 302 -0 0 0
10 -10 -0 97 0 0
0 0 0 0 97 10
0 0 0 0 10 134
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.7 -0.7 -0.4 0 0
-0.7 3.1 -0.7 0.4 0 0
-0.7 -0.7 3.7 0 0 0
-0.4 0.4 0 10.4 0 0
0 0 0 0 10.4 -0.7
0 0 0 0 -0.7 7.5
Shear Modulus GV
117 GPa
Bulk Modulus KV
171 GPa
Shear Modulus GR
113 GPa
Bulk Modulus KR
169 GPa
Shear Modulus GVRH
115 GPa
Bulk Modulus KVRH
170 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ti_pv C
Final Energy/Atom
-9.1333 eV
Corrected Energy
-118.7324 eV
-118.7324 eV = -118.7324 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20822

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)