material

Cr2Te3

ID:

mp-2750

DOI:

10.17188/1201718


Tags: Chromium telluride (2/3) Chromium telluride

Material Details

Final Magnetic Moment
24.169 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.208 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
6.38 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
P31c [163]
Hall
-P 3 2c
Point Group
3m
Crystal System
trigonal

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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.002 164.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 288.4
C (mp-66) <1 1 1> <0 0 1> 0.002 288.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.005 288.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.005 164.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.008 164.8
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.018 329.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.029 123.6
C (mp-48) <0 0 1> <0 0 1> 0.029 164.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.029 123.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.034 288.4
MgO (mp-1265) <1 1 0> <1 1 1> 0.037 152.6
CdS (mp-672) <0 0 1> <0 0 1> 0.039 288.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.059 123.6
Mg (mp-153) <0 0 1> <0 0 1> 0.062 164.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.089 123.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.101 254.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.102 123.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.112 288.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.114 164.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.115 164.8
InP (mp-20351) <1 0 0> <0 0 1> 0.125 288.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.128 288.4
PbS (mp-21276) <1 1 0> <0 0 1> 0.129 206.0
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.131 146.9
Al (mp-134) <1 0 0> <1 1 0> 0.135 146.9
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.138 146.9
Au (mp-81) <1 1 0> <1 1 0> 0.139 146.9
Ag (mp-124) <1 1 0> <1 1 0> 0.141 146.9
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.151 288.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.152 254.5
CdS (mp-672) <1 1 0> <0 0 1> 0.159 247.2
Ni (mp-23) <1 1 0> <0 0 1> 0.174 206.0
ZnO (mp-2133) <1 0 0> <1 0 1> 0.175 282.9
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.176 123.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.194 164.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.200 288.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.201 329.6
PbS (mp-21276) <1 0 0> <1 1 0> 0.211 146.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.236 254.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.239 329.6
Au (mp-81) <1 1 1> <0 0 1> 0.256 123.6
CdS (mp-672) <1 0 0> <1 0 0> 0.256 84.8
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.288 282.9
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.306 146.9
Si (mp-149) <1 0 0> <1 1 0> 0.314 146.9
Ni (mp-23) <1 0 0> <0 0 1> 0.317 123.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.321 329.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.352 123.6
Ag (mp-124) <1 0 0> <0 0 1> 0.353 206.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 26 27 0 -4 0
26 80 27 0 4 0
27 27 56 0 -0 0
0 0 0 31 0 4
-4 4 -0 0 31 0
0 0 0 4 0 27
Compliance Tensor Sij (10-12Pa-1)
15.8 -3.3 -6.1 0 2.5 0
-3.3 15.8 -6.1 0 -2.5 0
-6.1 -6.1 23.8 0 0 0
0 0 0 32.7 0 -4.9
2.5 -2.5 0 0 32.7 0
0 0 0 -4.9 0 38.1
Shear Modulus GV
27 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Te
Final Energy/Atom
-5.9487 eV
Corrected Energy
-118.9730 eV
-118.9730 eV = -118.9730 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41939
  • 41940
  • 626878
  • 15038
  • 15039

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)