material

YFe5

ID:

mp-11385

DOI:

10.17188/1187790


Tags: Iron yttrium (5/1)

Material Details

Final Magnetic Moment
9.840 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
-0.044 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
7.11 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
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]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 21.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 283.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.001 283.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 65.5
BN (mp-984) <0 0 1> <0 0 1> 0.002 21.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.004 239.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.004 138.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.004 196.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.009 283.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.019 283.7
Ag (mp-124) <1 1 0> <1 0 1> 0.022 147.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.024 196.4
Au (mp-81) <1 1 0> <1 0 1> 0.025 147.3
Mg (mp-153) <1 0 0> <1 0 0> 0.025 336.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.026 261.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.026 87.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.028 138.5
Ag (mp-124) <1 0 0> <1 0 1> 0.031 206.2
C (mp-48) <1 1 1> <1 0 0> 0.031 237.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.034 316.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.041 152.7
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.041 217.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.042 196.4
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.049 158.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.051 336.4
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.052 152.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.055 239.9
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.057 162.5
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.058 87.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.059 65.5
InAs (mp-20305) <1 1 0> <1 1 1> 0.061 162.5
GaN (mp-804) <1 0 0> <1 0 0> 0.062 336.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.068 316.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.071 65.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.072 87.3
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.075 137.1
CdSe (mp-2691) <1 1 0> <1 1 1> 0.078 162.5
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.083 296.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.083 21.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.084 308.4
Te2W (mp-22693) <1 0 0> <1 0 1> 0.084 294.6
Au (mp-81) <1 0 0> <1 0 1> 0.088 206.2
GaSb (mp-1156) <1 1 0> <1 1 1> 0.096 162.5
C (mp-66) <1 1 1> <0 0 1> 0.098 21.8
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.099 265.1
CdS (mp-672) <0 0 1> <0 0 1> 0.100 196.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.101 98.9
AlN (mp-661) <1 1 1> <1 1 0> 0.106 171.4
Ni (mp-23) <1 1 0> <0 0 1> 0.124 87.3
PbSe (mp-2201) <1 1 0> <1 1 1> 0.125 162.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 44 71 0 0 0
44 172 71 0 0 0
71 71 254 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.1 -1.6 0 0 0
-1.1 6.8 -1.6 0 0 0
-1.6 -1.6 4.8 0 0 0
0 0 0 14.2 0 0
0 0 0 0 14.2 0
0 0 0 0 0 15.7
Shear Modulus GV
68 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Y_sv
Final Energy/Atom
-8.1727 eV
Corrected Energy
-49.0360 eV
-49.0360 eV = -49.0360 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107256
  • 103699

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)