material

FeTe
ID:

mp-21273
DOI:

10.17188/1196541

Tags: Iron telluride (1/1) Iron telluride - beta Iron telluride

Material Details

Final Magnetic Moment
0.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.127 eV

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

Energy Above Hull / Atom
0.263 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
7.00 g/cm3

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

Decomposes To
FeTe2 + Fe
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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 44753 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 66.0
Te2W (mp-22693) <0 1 0> <1 1 0> 0.002 108.3
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.002 224.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.002 66.0
LaF3 (mp-905) <1 0 1> <0 0 1> 0.002 211.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.008 280.9
WS2 (mp-224) <1 0 1> <1 0 1> 0.008 230.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.008 178.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.008 115.3
SiC (mp-11714) <1 0 1> <1 1 0> 0.009 325.0
Ni (mp-23) <1 1 1> <1 1 1> 0.009 192.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.009 105.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.011 332.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.012 171.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.014 108.3
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.015 201.2
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.015 72.2
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.015 86.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.017 171.6
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.018 86.2
Ge (mp-32) <1 0 0> <0 0 1> 0.019 66.0
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.019 230.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.020 332.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.020 118.8
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.020 192.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.022 127.7
Si (mp-149) <1 0 0> <0 0 1> 0.023 118.8
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.025 230.0
ZnO (mp-2133) <1 0 0> <1 0 1> 0.028 230.0
BN (mp-984) <1 1 1> <1 0 1> 0.030 172.5
CdS (mp-672) <1 1 0> <1 0 0> 0.033 51.1
CdS (mp-672) <1 1 1> <1 0 0> 0.033 51.1
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.034 258.7
TiO2 (mp-390) <1 1 0> <1 0 1> 0.035 316.2
Cu (mp-30) <1 0 0> <0 0 1> 0.035 13.2
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.037 204.3
WS2 (mp-224) <1 0 0> <1 0 1> 0.037 230.0
AlN (mp-661) <1 0 1> <0 0 1> 0.038 198.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.039 51.1
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.040 86.2
AlN (mp-661) <1 1 1> <1 0 0> 0.040 229.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.041 105.6
GaP (mp-2490) <1 1 0> <1 0 1> 0.042 86.2
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.044 230.0
SiC (mp-7631) <1 0 0> <1 1 1> 0.044 230.7
Au (mp-81) <1 1 0> <1 1 0> 0.044 72.2
Cu (mp-30) <1 1 1> <1 1 1> 0.044 115.3
Cu (mp-30) <1 1 0> <1 1 0> 0.044 36.1
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.045 230.7
Ge (mp-32) <1 1 1> <1 1 0> 0.046 288.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
70 51 11 0 0 0
51 70 11 0 0 0
11 11 8 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
32 -20.8 -15.2 0 0 0
-20.8 32 -15.2 0 0 0
-15.2 -15.2 162 0 0 0
0 0 0 106.3 0 0
0 0 0 0 106.3 0
0 0 0 0 0 26.4
Shear Modulus GV
16 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
7.96
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HfSiTe (mp-13963) 0.3597 0.000 3
ZrSiTe (mp-19917) 0.5073 0.000 3
CeMnSbO (mp-542723) 0.6832 0.108 4
CeCdAsO (mp-10316) 0.7008 0.045 4
SmMnSbO (mp-510488) 0.6667 0.090 4
NdMnSbO (mp-18755) 0.6976 0.068 4
VSe (mp-604914) 0.1536 0.122 2
MnSe (mp-604910) 0.4602 0.109 2
FeSe (mp-1063876) 0.3892 0.000 2
CrSe (mp-604915) 0.1656 0.140 2
UTe3 (mp-8357) 0.6142 0.042 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: Fe_pv Te
Final Energy/Atom
-5.6791 eV
Corrected Energy
-23.5603 eV
Uncorrected energy = -22.7163 eV Composition-based energy adjustment (-0.422 eV/atom x 2.0 atoms) = -0.8440 eV Corrected energy = -23.5603 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 44753
  • 633877
  • 180602
  • 169974
Submitted by
User remarks:
  • Iron telluride - beta

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)