material

Zr6Al2Fe

ID:

mp-11038

DOI:

10.17188/1187541


Tags: Zirconium iron aluminium (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
-0.306 eV

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

Energy Above Hull / Atom
0.003 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
5.98 g/cm3

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

Decomposes To
Zr3Al + Zr4Al3 + ZrFe2
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%)

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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 220.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.002 165.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.014 165.1
BN (mp-984) <1 0 1> <0 0 1> 0.026 220.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.028 220.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.033 274.7
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.038 185.0
C (mp-66) <1 0 0> <1 0 0> 0.040 317.2
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.041 185.0
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.044 132.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.055 185.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.063 132.2
SiC (mp-7631) <1 1 1> <1 0 1> 0.066 244.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.072 79.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.077 132.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.078 185.0
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.078 132.2
Mg (mp-153) <0 0 1> <0 0 1> 0.078 165.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.079 52.9
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.092 320.5
SiC (mp-7631) <1 1 0> <1 0 1> 0.092 244.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.102 317.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.105 183.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.112 317.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.113 228.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.118 220.2
BN (mp-984) <0 0 1> <1 0 0> 0.123 211.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.132 290.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.157 132.2
Te2W (mp-22693) <0 1 0> <1 1 1> 0.160 214.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.161 165.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.178 264.3
CsI (mp-614603) <1 1 0> <1 0 0> 0.179 264.3
GaN (mp-804) <1 1 0> <1 0 0> 0.181 264.3
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.186 228.9
Mg (mp-153) <1 1 0> <1 0 0> 0.190 264.3
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.199 91.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.199 264.3
CdS (mp-672) <1 0 0> <1 1 0> 0.205 228.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.207 132.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.209 132.2
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.214 183.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.226 290.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.238 274.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.238 220.2
Mg (mp-153) <1 0 1> <1 0 0> 0.240 317.2
Ni (mp-23) <1 1 0> <1 1 0> 0.258 137.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.264 264.3
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.273 214.8
Au (mp-81) <1 1 1> <1 1 1> 0.277 214.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 74 71 0 0 0
74 172 71 0 0 0
71 71 166 0 0 0
0 0 0 46 0 -0
0 0 0 0 46 -0
0 0 0 -0 -0 49
Compliance Tensor Sij (10-12Pa-1)
7.8 -2.4 -2.3 0 0 0
-2.4 7.8 -2.3 0 0 0
-2.3 -2.3 8 0 0 0
0 0 0 21.6 0 0
0 0 0 0 21.6 0
0 0 0 0 0 20.4
Shear Modulus GV
48 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Fe_pv Zr_sv
Final Energy/Atom
-7.7782 eV
Corrected Energy
-70.0041 eV
-70.0041 eV = -70.0041 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 402701

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)