material

Cr2Te3
ID:

mp-2750
DOI:

10.17188/1201718

Tags: Chromium telluride Chromium telluride (2/3)

Material Details

Final Magnetic Moment
0.335 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FiM
Formation Energy / Atom
-0.101 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
6.38 g/cm3

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

Decomposes To
Cr5Te8 + Cr
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

Electronic Structure

Topological data for ICSD ID 15038 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

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]
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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti3FeS6 (mp-16335) 0.3736 0.109 3
Ti3NiS6 (mp-13994) 0.4086 0.000 3
LaYbS3 (mp-21106) 0.6523 0.219 3
V3NiS6 (mp-676058) 0.6141 0.020 3
Ti3NiS6 (mp-13993) 0.4072 0.000 3
Cr2S3 (mp-555569) 0.1374 0.329 2
Cr2S3 (mp-849083) 0.2691 0.261 2
Cr2Te3 (mp-685012) 0.0313 0.013 2
Cr2S3 (mp-849081) 0.4027 0.273 2
Cr2Se3 (mp-2832) 0.4617 0.000 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: Cr_pv Te
Final Energy/Atom
-5.9441 eV
Corrected Energy
-123.9463 eV
Uncorrected energy = -118.8823 eV Composition-based energy adjustment (-0.422 eV/atom x 12.0 atoms) = -5.0640 eV Corrected energy = -123.9463 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 41940
  • 626878
  • 41939
  • 15038
  • 15039
Submitted by
User remarks:
  • Chromium telluride

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)