material

TiSe
ID:

mp-571651
DOI:

10.17188/1276376

Tags: High pressure experimental phase 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
-1.115 eV

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

Energy Above Hull / Atom
0.013 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
5.96 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

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]
LiTaO3 (mp-3666) <1 1 0> <0 1 1> 0.002 125.5
TiO2 (mp-390) <1 1 1> <0 1 0> 0.005 271.0
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.005 94.1
KCl (mp-23193) <1 1 1> <0 1 1> 0.014 282.4
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.017 94.1
Mg (mp-153) <1 0 1> <0 1 0> 0.021 112.9
SiC (mp-11714) <1 1 0> <0 1 0> 0.021 271.0
BN (mp-984) <1 1 1> <0 0 1> 0.022 304.9
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.029 139.3
GaN (mp-804) <1 1 0> <0 1 0> 0.030 293.6
LaF3 (mp-905) <1 1 0> <1 0 1> 0.037 92.1
PbS (mp-21276) <1 1 0> <0 1 0> 0.039 203.2
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.047 282.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.048 324.7
ZnO (mp-2133) <1 0 1> <1 0 1> 0.056 138.2
AlN (mp-661) <1 1 0> <0 1 0> 0.060 135.5
SiC (mp-11714) <1 0 1> <0 1 0> 0.063 225.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.064 243.5
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.065 251.0
Mg (mp-153) <1 1 0> <0 1 0> 0.072 203.2
BN (mp-984) <0 0 1> <1 0 0> 0.074 81.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.079 174.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.086 108.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.091 325.1
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.094 345.1
GaSb (mp-1156) <1 1 0> <0 0 1> 0.095 108.9
SiC (mp-7631) <1 0 0> <0 0 1> 0.099 283.1
TePb (mp-19717) <1 1 0> <1 0 0> 0.103 121.8
LaF3 (mp-905) <1 0 1> <1 1 0> 0.105 139.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.106 108.9
SiC (mp-8062) <1 1 0> <1 0 0> 0.107 81.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.113 108.9
InAs (mp-20305) <1 1 0> <0 0 1> 0.115 108.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.115 202.9
InP (mp-20351) <1 1 0> <0 1 0> 0.130 203.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.131 65.3
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.133 282.4
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.135 125.5
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.139 158.1
Te2W (mp-22693) <0 1 0> <0 0 1> 0.143 108.9
Cu (mp-30) <1 0 0> <1 1 0> 0.143 232.2
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.155 225.8
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.159 338.7
C (mp-48) <1 1 1> <0 0 1> 0.161 304.9
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.168 338.7
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.169 248.4
Ni (mp-23) <1 1 1> <1 0 0> 0.170 324.7
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.171 345.1
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.172 276.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.179 196.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
165 94 56 0 0 0
94 166 79 0 0 0
56 79 160 0 0 0
0 0 0 102 0 0
0 0 0 0 58 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
9 -4.7 -0.8 0 0 0
-4.7 10.3 -3.5 0 0 0
-0.8 -3.5 8.2 0 0 0
0 0 0 9.9 0 0
0 0 0 0 17.3 0
0 0 0 0 0 12.5
Shear Modulus GV
65 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
0.80
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCoS2 (mp-753946) 0.5767 0.011 3
LiFeS2 (mp-756094) 0.6402 0.116 3
LiMoS2 (mp-30248) 0.6428 0.022 3
LiNiS2 (mp-754727) 0.6393 0.091 3
NiMoP2 (mp-10208) 0.6635 0.000 3
GeRh (mp-22239) 0.4287 0.000 2
ZrTe (mp-568865) 0.2399 0.024 2
FeP (mp-1005) 0.4225 0.000 2
VS (mp-1868) 0.2550 0.069 2
AsRu (mp-15650) 0.3755 0.033 2
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 Se
Final Energy/Atom
-6.8087 eV
Corrected Energy
-54.4696 eV
-54.4696 eV = -54.4696 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 652036
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium selenide (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)