material

CaTe

ID:

mp-1519

DOI:

10.17188/1191051


Tags: Calcium telluride Calcium telturide

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
Unknown
Formation Energy / Atom
-1.652 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
4.25 g/cm3

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

Decomposes To
Stable
Band Gap
1.554 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.000 70.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.000 283.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.000 70.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.000 57.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 40.9
BN (mp-984) <0 0 1> <1 1 1> 0.003 70.9
Al (mp-134) <1 0 0> <1 0 0> 0.006 81.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.007 231.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.007 163.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.008 327.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.014 70.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.017 173.6
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.021 231.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.021 327.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.025 283.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.025 163.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.027 81.8
Au (mp-81) <1 1 1> <1 1 1> 0.027 212.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.028 327.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.033 212.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.034 173.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.037 245.5
GaN (mp-804) <0 0 1> <1 0 0> 0.038 286.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.042 327.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.048 163.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.054 163.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.054 115.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.056 245.5
GaP (mp-2490) <1 1 1> <1 1 1> 0.064 212.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.066 173.6
Ag (mp-124) <1 1 1> <1 1 1> 0.073 212.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.080 283.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.080 163.7
C (mp-66) <1 1 1> <1 1 1> 0.094 283.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.095 173.6
Ge (mp-32) <1 0 0> <1 0 0> 0.100 163.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.102 173.6
C (mp-66) <1 0 0> <1 0 0> 0.105 163.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.125 173.6
Ni (mp-23) <1 1 0> <1 0 0> 0.125 327.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.132 173.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.146 286.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.147 286.5
CdS (mp-672) <0 0 1> <1 1 0> 0.160 231.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.168 81.8
Mg (mp-153) <0 0 1> <1 1 0> 0.171 173.6
Te2W (mp-22693) <1 0 1> <1 0 0> 0.189 204.6
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.191 283.5
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.191 141.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.196 327.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 13 13 0 0 0
13 82 13 0 0 0
13 13 82 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
12.8 -1.8 -1.8 0 0 0
-1.8 12.8 -1.8 0 0 0
-1.8 -1.8 12.8 0 0 0
0 0 0 53.5 0 0
0 0 0 0 53.5 0
0 0 0 0 0 53.5
Shear Modulus GV
25 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.59 -0.00 0.00
-0.00 6.59 0.00
0.00 0.00 6.59
Dielectric Tensor εij (total)
12.96 0.00 0.00
0.00 12.96 0.00
0.00 0.00 12.96
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.59
Polycrystalline dielectric constant εpoly
(total)
12.96
Refractive Index n
2.57
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Te
Final Energy/Atom
-4.2229 eV
Corrected Energy
-8.4459 eV
-8.4459 eV = -8.4459 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 619616
  • 60202
  • 619618
  • 41958
  • 619615

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)