material

TiCr2

ID:

mp-1589

DOI:

10.17188/1191431


Tags: High pressure experimental phase Chromium titanium (2/1) - HT Chromium titanium hydride (4/2/1) Chromium titanium hydride (2/1/3) Chromium titanium (2/1)

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
FM
Formation Energy / Atom
-0.098 eV

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

Energy Above Hull / Atom
0.017 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
6.24 g/cm3

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

Decomposes To
TiCr2
Band Gap
0.073 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
We have not yet calculated a detailed bandstructure for this material

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]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 268.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.004 268.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.015 305.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.015 62.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.016 62.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.016 268.5
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.019 277.4
Ag (mp-124) <1 1 1> <0 0 1> 0.023 268.5
TePb (mp-19717) <1 1 0> <1 0 1> 0.045 304.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.045 144.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.052 62.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.052 152.9
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.052 132.4
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.059 217.3
InP (mp-20351) <1 1 1> <0 0 1> 0.064 62.0
Mg (mp-153) <0 0 1> <0 0 1> 0.066 62.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.080 267.6
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.084 277.4
CdS (mp-672) <1 0 1> <1 0 0> 0.087 229.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.093 305.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.097 144.6
Au (mp-81) <1 1 1> <0 0 1> 0.098 268.5
CdS (mp-672) <0 0 1> <0 0 1> 0.110 62.0
C (mp-66) <1 1 1> <0 0 1> 0.114 268.5
C (mp-48) <1 0 0> <1 0 0> 0.117 38.2
C (mp-48) <1 1 0> <1 1 0> 0.117 66.2
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.120 227.2
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.128 330.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.134 185.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.138 268.5
GaN (mp-804) <0 0 1> <0 0 1> 0.138 62.0
Cu (mp-30) <1 1 1> <0 0 1> 0.145 268.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.146 331.1
GaN (mp-804) <1 0 0> <1 0 0> 0.152 152.9
GaN (mp-804) <1 1 0> <1 1 0> 0.152 264.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.160 267.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.161 268.5
TiO2 (mp-390) <1 0 0> <0 0 1> 0.166 330.5
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.167 304.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.179 344.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.181 132.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.183 144.6
GaN (mp-804) <1 0 1> <1 0 1> 0.184 173.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.189 268.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.190 185.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.192 227.2
Au (mp-81) <1 1 0> <1 1 0> 0.194 198.6
MgO (mp-1265) <1 1 0> <0 0 1> 0.203 103.3
InP (mp-20351) <1 1 0> <1 1 0> 0.216 198.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.224 264.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
313 139 144 0 0 0
139 313 144 0 0 0
144 144 291 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.3 -1.6 0 0 0
-1.3 4.5 -1.6 0 0 0
-1.6 -1.6 5 0 0 0
0 0 0 17.2 0 0
0 0 0 0 17.2 0
0 0 0 0 0 11.5
Shear Modulus GV
73 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdMgNi4 (mp-11194) 0.1643 0.000 3
Zr2Fe3Ge (mp-21040) 0.1281 0.000 3
NdMgCu4 (mp-1071051) 0.1711 0.002 3
Zr2Fe3Si (mp-16336) 0.1033 0.000 3
Mg2Cu3Si (mp-10746) 0.1706 0.000 3
TiFe2 (mp-2454) 0.0671 0.000 2
ScZn2 (mp-13503) 0.0597 0.000 2
BaNa2 (mp-11820) 0.0513 0.000 2
Be2Fe (mp-2225) 0.0595 0.000 2
HfCr2 (mp-569624) 0.0428 0.016 2
Co (mp-1072089) 0.1834 0.207 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 Cr_pv
Final Energy/Atom
-9.1546 eV
Corrected Energy
-109.8550 eV
-109.8550 eV = -109.8550 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 626919
  • 626909
  • 626126
  • 626904
  • 102854
  • 626123
Submitted by
User remarks:
  • High pressure experimental phase
  • Chromium titanium (2/1)

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)