material

Ti
ID:

mp-73
DOI:

10.17188/1287648

Tags: Titanium Titanium - beta, HT Titanium - beta

Material Details

Final Magnetic Moment
0.008 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.112 eV

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

Energy Above Hull / Atom
0.112 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
4.62 g/cm3

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

Decomposes To
Ti
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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 44391 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

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]
CdWO4 (mp-19387) <1 0 1> <1 0 0> -0.322 222.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> -0.237 126.9
Te2W (mp-22693) <1 0 0> <1 0 0> -0.224 296.0
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.212 52.9
WS2 (mp-224) <0 0 1> <1 0 0> -0.212 52.9
Mg (mp-153) <0 0 1> <1 0 0> -0.207 52.9
GaSe (mp-1943) <0 0 1> <1 0 0> -0.201 63.4
MoS2 (mp-1434) <1 0 1> <1 0 0> -0.184 137.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> -0.182 222.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> -0.171 158.6
MoSe2 (mp-1634) <1 0 1> <1 1 0> -0.123 104.7
ZnO (mp-2133) <1 0 0> <1 0 0> -0.108 52.9
YVO4 (mp-19133) <1 0 0> <1 0 0> -0.087 232.6
TbScO3 (mp-31119) <1 1 1> <1 0 0> -0.062 285.5
GaN (mp-804) <0 0 1> <1 0 0> -0.060 52.9
Mg (mp-153) <1 0 0> <1 0 0> -0.058 84.6
MoS2 (mp-1434) <1 0 0> <1 0 0> -0.057 137.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> -0.048 222.0
YVO4 (mp-19133) <1 1 0> <1 1 0> -0.048 328.9
GdScO3 (mp-5690) <1 1 1> <1 0 0> -0.042 285.5
GaN (mp-804) <1 0 0> <1 0 0> -0.040 84.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> -0.034 105.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> -0.031 222.0
Fe2O3 (mp-24972) <1 0 0> <1 1 0> -0.020 284.1
GaN (mp-804) <1 1 1> <1 0 0> -0.017 274.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> -0.014 264.3
C (mp-66) <1 1 1> <1 0 0> -0.008 264.3
SiC (mp-11714) <1 0 1> <1 0 0> -0.001 264.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 164.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.001 137.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.003 164.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.005 105.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.008 328.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.008 190.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.011 164.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.013 134.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.013 190.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.014 264.3
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.014 274.7
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.018 269.1
BN (mp-984) <1 1 0> <1 0 0> 0.018 200.9
Au (mp-81) <1 1 0> <1 1 0> 0.020 269.1
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.024 164.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.029 164.5
TiO2 (mp-390) <1 1 1> <1 0 0> 0.030 327.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.032 95.2
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.033 284.1
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.036 269.1
C (mp-48) <0 0 1> <1 1 0> 0.040 104.7
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.045 104.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
70 123 123 0 0 0
123 70 123 0 0 0
123 123 70 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
-11.4 7.3 7.3 0 0 0
7.3 -11.4 7.3 0 0 0
7.3 7.3 -11.4 0 0 0
0 0 0 25.5 0 0
0 0 0 0 25.5 0
0 0 0 0 0 25.5
Shear Modulus GV
13 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
2562 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
1287 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
-4.98
Poisson's Ratio
-0.70

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiCo2Sn (mp-21467) 0.0000 0.000 3
GdMg2Ag (mp-20149) 0.0000 0.112 3
MnNi2Ge (mp-22029) 0.0000 0.018 3
TiAlCo2 (mp-5407) 0.0000 0.000 3
MnAlNi2 (mp-4922) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.074 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Fe3Si (mp-2199) 0.0000 0.000 2
Ni3Sb (mp-10260) 0.0000 0.044 2
Li3Au (mp-11247) 0.0000 0.000 2
Li3Pd (mp-11489) 0.0000 0.000 2
Cu3Sb (mp-2002) 0.0000 0.180 2
Tl (mp-39) 0.0000 0.000 1
Zr (mp-41) 0.0000 0.075 1
W (mp-91) 0.0000 0.000 1
Cr (mp-90) 0.0000 0.000 1
Hf (mp-100) 0.0000 0.176 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
Final Energy/Atom
-7.7835 eV
Corrected Energy
-7.7835 eV
-7.7835 eV = -7.7835 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 151409
  • 76165
  • 44391
  • 653279
  • 653278
Submitted by
User remarks:
  • Titanium - beta

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)