material

Y(Al2Fe)4

ID:

mp-4656

DOI:

10.17188/1208316


Tags: Yttrium iron aluminium (1/4/8) Aluminum iron yttrium (8/4/1) Aluminium iron yttrium (8/4/1)

Material Details

Final Magnetic Moment
5.181 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
-0.427 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
4.61 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnO (mp-2133) <0 0 1> <1 0 0> 0.000 131.1
BN (mp-984) <0 0 1> <1 0 0> 0.000 43.7
GaN (mp-804) <0 0 1> <1 0 0> 0.001 349.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.002 151.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.002 43.7
AlN (mp-661) <0 0 1> <1 0 0> 0.003 262.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.019 151.4
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.029 262.2
C (mp-66) <1 0 0> <1 0 0> 0.050 306.0
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.051 185.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.053 151.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.053 306.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.058 262.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.058 87.4
InAs (mp-20305) <1 1 1> <1 0 0> 0.063 131.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.069 75.7
C (mp-48) <0 0 1> <1 0 0> 0.073 349.7
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.079 131.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.080 309.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.081 87.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.085 75.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.087 302.7
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.094 87.4
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.095 43.7
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.101 151.4
Si (mp-149) <1 0 0> <0 0 1> 0.106 151.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.114 151.4
C (mp-66) <1 1 1> <1 0 0> 0.114 43.7
TiO2 (mp-390) <1 0 0> <1 1 1> 0.116 293.2
Ge (mp-32) <1 0 0> <0 0 1> 0.116 302.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.125 87.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.127 87.4
SiC (mp-7631) <1 0 0> <1 1 0> 0.128 185.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.136 75.7
Mg (mp-153) <1 0 0> <1 1 0> 0.164 247.3
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.168 306.0
Si (mp-149) <1 1 1> <1 0 0> 0.179 306.0
SiC (mp-8062) <1 1 0> <1 0 0> 0.181 218.6
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.182 293.2
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.190 185.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.192 349.7
BN (mp-984) <1 0 0> <1 0 0> 0.193 306.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.203 349.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.204 349.7
CdSe (mp-2691) <1 1 0> <1 0 0> 0.207 218.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.207 218.6
GaSb (mp-1156) <1 1 0> <1 0 0> 0.209 218.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.209 302.7
Ni (mp-23) <1 1 0> <1 0 0> 0.218 87.4
PbSe (mp-2201) <1 1 0> <1 0 0> 0.220 218.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 54 54 0 0 0
54 267 49 0 0 0
54 49 267 0 0 0
0 0 0 78 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
4.2 -0.7 -0.7 0 0 0
-0.7 4 -0.6 0 0 0
-0.7 -0.6 4 0 0 0
0 0 0 12.8 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Shear Modulus GV
86 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Al Fe_pv Y_sv
Final Energy/Atom
-5.8340 eV
Corrected Energy
-75.8423 eV
-75.8423 eV = -75.8423 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 607728
  • 57842
  • 240140
  • 240141
  • 607735

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)