material

TmTe

ID:

mp-237

DOI:

10.17188/1199667


Tags: Thulium(II) telluride High pressure experimental phase Thulium telluride (1/1) Tellurium thulium (1/1)

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
Non-magnetic
Formation Energy / Atom
-1.168 eV

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

Energy Above Hull / Atom
0.024 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
8.77 g/cm3

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

Decomposes To
TmTe
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
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 ↑ ↓

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]
AlN (mp-661) <0 0 1> <1 0 0> 296.0
AlN (mp-661) <1 1 1> <1 1 0> 209.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 148.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 333.0
GaN (mp-804) <0 0 1> <1 0 0> 185.0
GaN (mp-804) <1 0 0> <1 0 0> 185.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 64.1
AlN (mp-661) <1 0 0> <1 0 0> 111.0
GaAs (mp-2534) <1 0 0> <1 0 0> 296.0
GaN (mp-804) <1 0 1> <1 1 0> 261.7
GaN (mp-804) <1 1 0> <1 1 0> 314.0
GaN (mp-804) <1 1 1> <1 0 0> 148.0
SiO2 (mp-6930) <1 0 1> <1 1 1> 320.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 259.0
KCl (mp-23193) <1 0 0> <1 0 0> 333.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 333.0
InAs (mp-20305) <1 0 0> <1 0 0> 37.0
InAs (mp-20305) <1 1 0> <1 1 0> 52.3
InAs (mp-20305) <1 1 1> <1 1 1> 64.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 296.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 148.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 209.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 192.3
CdS (mp-672) <0 0 1> <1 0 0> 185.0
CdS (mp-672) <1 0 1> <1 0 0> 259.0
LiF (mp-1138) <1 0 0> <1 0 0> 148.0
LiF (mp-1138) <1 1 0> <1 1 0> 209.3
LiF (mp-1138) <1 1 1> <1 1 1> 256.4
Te2W (mp-22693) <0 0 1> <1 1 0> 261.7
YVO4 (mp-19133) <0 0 1> <1 1 1> 320.5
YVO4 (mp-19133) <1 0 0> <1 1 1> 192.3
TePb (mp-19717) <1 0 0> <1 0 0> 333.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 111.0
Te2Mo (mp-602) <1 1 0> <1 0 0> 185.0
Te2Mo (mp-602) <1 1 1> <1 0 0> 185.0
Ag (mp-124) <1 0 0> <1 0 0> 296.0
BN (mp-984) <0 0 1> <1 0 0> 259.0
BN (mp-984) <1 0 1> <1 0 0> 222.0
BN (mp-984) <1 1 0> <1 1 1> 64.1
BN (mp-984) <1 1 1> <1 1 0> 261.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 185.0
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 259.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 185.0
Al (mp-134) <1 0 0> <1 0 0> 148.0
Al (mp-134) <1 1 0> <1 1 0> 209.3
Al (mp-134) <1 1 1> <1 1 1> 192.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 296.0
SiC (mp-7631) <1 0 0> <1 0 0> 185.0
SiC (mp-7631) <1 1 0> <1 1 0> 157.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 74.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
156 12 12 0 0 0
12 156 12 0 0 0
12 12 156 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
6.5 -0.4 -0.4 0 0 0
-0.4 6.5 -0.4 0 0 0
-0.4 -0.4 6.5 0 0 0
0 0 0 505.4 0 0
0 0 0 0 505.4 0
0 0 0 0 0 505.4
Shear Modulus GV
30 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
41.53
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
EuTe (mp-990558) 0.0000 0.000 2
TlCl (mp-569639) 0.0000 0.000 2
BiSe (mp-568844) 0.0000 0.170 2
DyTe (mp-2159) 0.0000 0.000 2
PuBi (mp-990493) 0.0000 0.001 2
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 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: Tm_3 Te
Final Energy/Atom
-4.9786 eV
Corrected Energy
-9.9573 eV
-9.9573 eV = -9.9573 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653107
  • 653109
  • 658027
  • 653110
  • 106151
  • 52506
  • 653100
  • 653117
  • 653115
  • 43649
Submitted by
User remarks:
  • High pressure experimental phase
  • Thulium telluride (1/1)

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)