material

FeTe2

ID:

mp-19880

DOI:

10.17188/1195070


Tags: Iron telluride (1/2) - delta Frohbergite Iron telluride (1/2)

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
NM
Formation Energy / Atom
-0.181 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
8.05 g/cm3

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

Decomposes To
Stable
Band Gap
0.123 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 25679 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of 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]
Mg (mp-153) <1 1 0> <1 0 1> 0.017 116.3
BN (mp-984) <0 0 1> <1 1 0> 0.024 81.9
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.026 127.4
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.028 143.5
PbSe (mp-2201) <1 0 0> <0 1 0> 0.041 195.1
AlN (mp-661) <0 0 1> <0 1 1> 0.053 127.4
KCl (mp-23193) <1 1 0> <1 0 1> 0.057 116.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.064 82.0
LiGaO2 (mp-5854) <1 0 1> <0 1 1> 0.066 223.0
GaN (mp-804) <1 1 0> <1 0 1> 0.069 116.3
GaSb (mp-1156) <1 0 0> <0 1 0> 0.070 195.1
Si (mp-149) <1 1 0> <0 1 1> 0.073 127.4
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.076 127.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.077 184.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.080 348.4
PbS (mp-21276) <1 1 1> <1 0 1> 0.084 310.2
LiF (mp-1138) <1 0 0> <1 1 1> 0.090 183.2
MgO (mp-1265) <1 1 0> <1 0 1> 0.090 77.6
CdSe (mp-2691) <1 0 0> <0 1 0> 0.100 195.1
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.101 127.4
Ni (mp-23) <1 1 0> <1 0 1> 0.112 155.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.114 163.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.114 163.9
CdS (mp-672) <1 0 1> <0 1 0> 0.114 97.5
SiC (mp-11714) <1 0 1> <0 0 1> 0.116 163.9
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.116 195.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.117 143.5
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.119 204.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.124 163.9
InP (mp-20351) <1 1 1> <1 0 1> 0.126 310.2
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.134 286.7
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.142 219.5
AlN (mp-661) <1 1 1> <1 0 0> 0.145 197.5
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.145 170.7
GaP (mp-2490) <1 1 0> <0 1 1> 0.149 127.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.150 197.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.151 163.9
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.153 38.8
BN (mp-984) <1 0 0> <0 1 0> 0.156 97.5
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.157 219.5
C (mp-66) <1 1 0> <1 1 0> 0.162 163.9
C (mp-66) <1 1 1> <0 1 0> 0.170 219.5
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.171 95.6
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.173 243.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.178 32.9
PbS (mp-21276) <1 1 0> <1 0 1> 0.181 155.1
LiF (mp-1138) <1 1 0> <0 1 1> 0.189 95.6
C (mp-48) <1 0 1> <1 0 0> 0.202 98.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.205 230.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.212 122.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 38 66 0 0 0
38 216 29 0 0 0
66 29 195 0 0 0
0 0 0 55 0 0
0 0 0 0 78 0
0 0 0 0 0 96
Compliance Tensor Sij (10-12Pa-1)
6.8 -0.9 -2.2 0 0 0
-0.9 4.9 -0.4 0 0 0
-2.2 -0.4 5.9 0 0 0
0 0 0 18.3 0 0
0 0 0 0 12.7 0
0 0 0 0 0 10.4
Shear Modulus GV
76 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ge3Rh2Se3 (mp-976401) 0.3860 0.000 3
Ge3Ir2Se3 (mp-975924) 0.3799 0.000 3
CoSbS (mp-4962) 0.3819 0.010 3
SnTePd (mp-567945) 0.3313 0.000 3
Co2(GeS)3 (mp-2956) 0.3633 0.000 3
CaLa2BiO6 (mvc-15176) 0.4156 0.078 4
Li3Fe(SbO3)4 (mp-772701) 0.4561 0.055 4
Li3Mn(SbO3)4 (mp-771739) 0.4440 0.064 4
Mg2CrWO6 (mvc-5960) 0.4790 0.047 4
Mn2FeWO6 (mp-1078277) 0.4596 0.115 4
CoTe2 (mp-1077715) 0.0163 0.020 2
CoTe2 (mp-9945) 0.1206 0.020 2
NiSb2 (mp-19895) 0.2341 0.000 2
Te2Ru (mp-267) 0.2275 0.000 2
FeSe2 (mp-760) 0.2568 0.000 2
Li4MnCr(WO6)2 (mp-761370) 0.6162 0.070 5
Li4Fe2TeWO12 (mp-768021) 0.4594 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.5001 0.081 5
Li4Mn2TeWO12 (mp-768044) 0.4572 0.054 5
Li4TiMn(WO6)2 (mp-770980) 0.5969 0.031 5
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
-5.0995 eV
Corrected Energy
-30.5972 eV
-30.5972 eV = -30.5972 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 633866
  • 77319
  • 25679
  • 633879
  • 633870
  • 86518
  • 633871
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User remarks:
  • Iron telluride (1/2)

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)