material

Zr6FeTe2

ID:

mp-9381

DOI:

10.17188/1313175


Tags: Zirconium iron telluride (6/1/2)

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
Unknown
Formation Energy / Atom
-0.528 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
7.42 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 160.0
BN (mp-984) <0 0 1> <0 0 1> 0.000 213.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.014 213.4
LaF3 (mp-905) <0 0 1> <1 0 0> 0.034 226.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.038 226.3
AlN (mp-661) <0 0 1> <0 0 1> 0.038 160.0
BN (mp-984) <1 1 1> <1 0 0> 0.048 169.7
SiC (mp-11714) <1 1 0> <1 1 1> 0.059 217.3
CdS (mp-672) <1 0 0> <1 1 0> 0.062 342.9
Cu (mp-30) <1 1 1> <0 0 1> 0.074 160.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.085 311.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.091 289.7
Au (mp-81) <1 1 1> <0 0 1> 0.113 213.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.115 198.0
Mg (mp-153) <1 0 1> <1 1 0> 0.118 342.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.120 198.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.129 53.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.130 160.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.147 311.1
TiO2 (mp-390) <1 1 0> <1 0 0> 0.151 311.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.156 84.9
TiO2 (mp-390) <1 1 1> <1 1 1> 0.162 217.3
WS2 (mp-224) <1 0 0> <1 0 0> 0.163 226.3
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.191 196.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.193 198.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.197 282.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.215 53.3
SiC (mp-7631) <1 0 1> <1 0 1> 0.218 241.5
C (mp-66) <1 1 0> <1 1 0> 0.232 147.0
Ag (mp-124) <1 1 1> <0 0 1> 0.239 213.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.246 254.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.258 254.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.259 311.1
Si (mp-149) <1 1 0> <1 0 0> 0.262 84.9
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.264 84.9
C (mp-48) <1 1 0> <1 0 0> 0.279 169.7
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.281 226.3
Te2W (mp-22693) <1 1 0> <1 0 0> 0.298 113.1
Cu (mp-30) <1 0 0> <1 0 0> 0.303 141.4
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.304 226.3
C (mp-48) <0 0 1> <1 0 0> 0.304 84.9
SiC (mp-11714) <1 1 1> <1 1 1> 0.327 217.3
CdS (mp-672) <0 0 1> <1 0 0> 0.330 169.7
BN (mp-984) <1 1 0> <1 0 0> 0.332 169.7
TiO2 (mp-390) <1 0 0> <1 0 1> 0.334 301.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.361 226.3
GaN (mp-804) <0 0 1> <1 0 1> 0.367 241.5
GaP (mp-2490) <1 1 0> <1 0 0> 0.367 84.9
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.377 244.9
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.379 342.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
187 83 74 0 0 0
83 187 74 0 0 0
74 74 186 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
7.2 -2.4 -1.9 0 0 0
-2.4 7.2 -1.9 0 0 0
-1.9 -1.9 6.9 0 0 0
0 0 0 14.2 0 0
0 0 0 0 14.2 0
0 0 0 0 0 19.2
Shear Modulus GV
60 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Zr_sv Te
Final Energy/Atom
-7.8654 eV
Corrected Energy
-70.7888 eV
-70.7888 eV = -70.7888 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 82530

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)