material

TeBr2

ID:

mp-867355

DOI:

10.17188/1312020


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
Non-magnetic
Formation Energy / Atom
-0.187 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
3.26 g/cm3

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

Decomposes To
Stable
Band Gap
0.653 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 305.3
Cu (mp-30) <1 1 1> <0 0 1> 222.9
InP (mp-20351) <1 1 1> <1 0 1> 245.0
CdS (mp-672) <0 0 1> <1 0 1> 245.0
Al2O3 (mp-1143) <1 0 1> <1 1 1> 265.3
TePb (mp-19717) <1 1 0> <1 0 1> 245.0
C (mp-66) <1 1 0> <1 0 1> 163.4
ZnTe (mp-2176) <1 1 0> <1 0 1> 163.4
InAs (mp-20305) <1 1 0> <1 0 1> 163.4
CdSe (mp-2691) <1 1 0> <1 0 1> 163.4
GaAs (mp-2534) <1 0 0> <0 0 1> 297.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 297.2
GaN (mp-804) <1 1 1> <1 1 0> 335.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 245.0
Au (mp-81) <1 0 0> <0 0 1> 297.2
GaSb (mp-1156) <1 1 0> <1 0 1> 163.4
Ge (mp-32) <1 0 0> <0 0 1> 297.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 148.6
Mg (mp-153) <1 0 0> <1 1 0> 335.8
Si (mp-149) <1 0 0> <0 0 1> 148.6
MgF2 (mp-1249) <1 0 1> <1 1 1> 265.3
Te2W (mp-22693) <0 0 1> <1 0 1> 245.0
Te2Mo (mp-602) <1 0 0> <1 0 0> 271.3
AlN (mp-661) <1 1 1> <1 0 0> 169.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 305.3
GaN (mp-804) <1 0 1> <1 1 1> 265.3
PbSe (mp-2201) <1 1 0> <1 0 1> 163.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 237.4
LiF (mp-1138) <1 0 0> <0 0 1> 148.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 237.4
Ag (mp-124) <1 0 0> <0 0 1> 297.2
Mg (mp-153) <1 1 1> <1 1 0> 335.8
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 335.8
YAlO3 (mp-3792) <0 1 1> <1 0 1> 245.0
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 245.0
TePb (mp-19717) <1 0 0> <1 0 0> 305.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 305.3
CaCO3 (mp-3953) <1 1 0> <0 0 1> 148.6
C (mp-48) <0 0 1> <1 0 0> 169.6
Mg (mp-153) <1 0 1> <1 1 1> 265.3
BN (mp-984) <0 0 1> <1 0 0> 237.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 335.8
CdTe (mp-406) <1 1 0> <1 0 1> 245.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 305.3
DyScO3 (mp-31120) <1 0 1> <1 0 1> 163.4
MgF2 (mp-1249) <0 0 1> <1 1 0> 287.8
CdS (mp-672) <1 1 1> <1 1 1> 265.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 297.2
ZrO2 (mp-2858) <0 1 0> <1 1 0> 335.8
InSb (mp-20012) <1 1 0> <1 0 1> 245.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 0 0 0 -0 0
0 3 4 0 0 0
0 4 3 0 0 0
0 0 0 2 0 0
-0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
31.7 -1.4 -1.4 0 0 0
-1.4 -442.8 591.9 0 0 0
-1.4 591.9 -442.8 0 0 0
0 0 0 547.7 0 0
0 0 0 0 1036167.4 0
0 0 0 0 0 1036167.4
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
5285.41
Poisson's Ratio
0.36

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PdI2 (mp-569017) 0.5088 0.016 2
TeI2 (mp-862773) 0.3317 0.070 2
CuCl2 (mp-30999) 0.6539 0.000 2
SeI2 (mp-861871) 0.1957 0.065 2
SeBr2 (mp-861891) 0.0762 0.091 2
AgAuCl4 (mp-570340) 0.7368 0.000 3
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
30
U Values
--
Pseudopotentials
VASP PAW: Te Br
Final Energy/Atom
-2.3203 eV
Corrected Energy
-13.9219 eV
-13.9219 eV = -13.9219 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)