material

TiSi
ID:

mp-7092
DOI:

10.17188/1286574

Tags: High pressure experimental phase Silicon titanium (1/1) Titanium silicide

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
-0.769 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
4.22 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
LiGaO2 (mp-5854) <1 0 1> <0 1 1> 0.005 90.1
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.006 214.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.006 162.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.006 162.2
AlN (mp-661) <1 0 0> <0 0 1> 0.011 109.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.014 81.1
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.016 202.7
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.033 214.5
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.037 283.8
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.039 112.6
TiO2 (mp-390) <1 0 1> <0 0 1> 0.040 237.2
SiC (mp-7631) <1 0 1> <0 0 1> 0.050 237.2
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.064 214.5
GaTe (mp-542812) <0 0 1> <0 1 1> 0.066 150.1
InAs (mp-20305) <1 0 0> <1 1 1> 0.072 266.7
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.075 187.6
AlN (mp-661) <1 1 0> <0 0 1> 0.077 54.7
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.077 266.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.078 162.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.081 133.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.090 133.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.095 133.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.106 54.7
GaTe (mp-542812) <1 0 0> <0 1 1> 0.109 90.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.112 162.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.117 146.0
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.119 190.7
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.120 311.2
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.121 270.2
GaN (mp-804) <1 0 1> <1 1 1> 0.124 133.4
Mg (mp-153) <1 0 1> <1 1 1> 0.126 133.4
C (mp-66) <1 1 1> <1 0 1> 0.133 262.7
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.140 311.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.163 162.2
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.172 71.5
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.180 119.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.182 177.8
Ni (mp-23) <1 0 0> <1 0 0> 0.182 98.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.183 229.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.187 131.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.194 131.2
CdSe (mp-2691) <1 0 0> <1 1 1> 0.197 266.7
SiC (mp-11714) <1 0 0> <0 0 1> 0.199 219.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.199 219.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.205 40.5
Al (mp-134) <1 1 0> <1 0 0> 0.207 229.6
GaTe (mp-542812) <1 0 -1> <0 1 1> 0.216 150.1
LaF3 (mp-905) <1 1 0> <1 0 1> 0.218 187.6
C (mp-48) <1 1 0> <1 1 0> 0.219 202.7
Ni (mp-23) <1 1 1> <0 0 1> 0.228 127.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
308 78 71 0 0 0
78 221 110 0 0 0
71 110 273 0 0 0
0 0 0 146 0 0
0 0 0 0 91 0
0 0 0 0 0 94
Compliance Tensor Sij (10-12Pa-1)
3.6 -1 -0.5 0 0 0
-1 6 -2.1 0 0 0
-0.5 -2.1 4.7 0 0 0
0 0 0 6.9 0 0
0 0 0 0 10.9 0
0 0 0 0 0 10.7
Shear Modulus GV
102 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
99 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf2NiP (mp-5918) 0.4441 0.000 3
Zr2CoP (mp-29152) 0.4933 0.000 3
Zr2NiP (mp-29153) 0.5150 0.000 3
Hf2CoP (mp-29154) 0.4073 0.000 3
Ba2PtAu (mp-675690) 0.5714 0.011 3
SrCa2In2Ge (mp-619206) 0.4234 0.105 4
ZrGe (mp-1025513) 0.1297 0.000 2
HfSi (mp-1042) 0.1188 0.000 2
NdRh (mp-999335) 0.2775 0.000 2
ZrSi (mp-893) 0.1915 0.000 2
ScGa (mp-11411) 0.2490 0.000 2
Si (mp-1001113) 0.5870 0.477 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: Si Ti_pv
Final Energy/Atom
-7.4298 eV
Corrected Energy
-59.4384 eV
-59.4384 eV = -59.4384 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 168416
  • 652414
  • 43494
Submitted by
User remarks:
  • High pressure experimental phase
  • Silicon titanium (1/1)

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)