material

TiSe

ID:

mp-568789

DOI:

10.17188/1274692


Tags: Titanium selenide (1/1)

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
-1.089 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.039 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
6.08 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ti5Se4 + Ti3Se4
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 71.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.001 121.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 131.8
BN (mp-984) <0 0 1> <0 0 1> 0.001 71.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.002 71.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.004 192.6
Ni (mp-23) <1 1 1> <0 0 1> 0.010 192.6
Cu (mp-30) <1 0 0> <1 0 0> 0.020 210.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.028 71.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.030 210.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.037 257.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.042 283.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.044 131.8
Au (mp-81) <1 1 1> <0 0 1> 0.050 30.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.050 303.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.050 116.9
AlN (mp-661) <1 1 1> <0 0 1> 0.052 172.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.057 210.4
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.058 178.3
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.066 71.0
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.067 305.7
BN (mp-984) <1 1 1> <0 0 1> 0.073 273.7
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.077 280.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.079 111.5
AlN (mp-661) <1 0 0> <1 0 1> 0.082 203.8
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.097 303.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.111 202.4
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.116 257.1
SiC (mp-7631) <1 0 1> <0 0 1> 0.122 192.6
Ag (mp-124) <1 1 1> <0 0 1> 0.123 30.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.132 121.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.140 233.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.148 233.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.157 354.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.170 202.4
GaSe (mp-1943) <1 0 1> <1 0 1> 0.173 203.8
SiC (mp-11714) <1 0 0> <0 0 1> 0.177 253.4
InP (mp-20351) <1 1 0> <1 1 0> 0.188 202.4
CdS (mp-672) <1 1 0> <1 1 0> 0.188 202.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.206 182.5
CdS (mp-672) <1 0 0> <1 0 0> 0.206 116.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.210 141.9
Ge (mp-32) <1 1 1> <1 1 1> 0.214 292.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.216 350.6
Al (mp-134) <1 0 0> <0 0 1> 0.225 182.5
Ag (mp-124) <1 1 0> <1 1 0> 0.236 121.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.241 273.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.246 161.9
C (mp-48) <1 0 0> <0 0 1> 0.266 253.4
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.275 280.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
156 73 83 0 0 0
73 156 83 0 0 0
83 83 236 0 0 0
0 0 0 129 0 0
0 0 0 0 129 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
9 -3.1 -2.1 0 0 0
-3.1 9 -2.1 0 0 0
-2.1 -2.1 5.7 0 0 0
0 0 0 7.7 0 0
0 0 0 0 7.7 0
0 0 0 0 0 24.4
Shear Modulus GV
80 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
1.57
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Se
Final Energy/Atom
-6.7825 eV
Corrected Energy
-27.1301 eV
-27.1301 eV = -27.1301 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 652041

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)