material

Y2Fe2O7

ID:

mvc-3489

DOI:

10.17188/1320590


Material Details

Final Magnetic Moment
16.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.692 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
5.09 g/cm3

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

Decomposes To
Stable
Band Gap
0.056 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
Fd3m [227]
Hall
-F 4vw 2vw 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
AlN (mp-661) <0 0 1> <1 1 1> 0.008 178.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.008 178.7
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.024 178.7
Ag (mp-124) <1 1 0> <1 1 0> 0.030 145.9
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.031 178.7
C (mp-66) <1 1 0> <1 1 0> 0.051 145.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.054 206.3
C (mp-66) <1 0 0> <1 0 0> 0.058 103.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.060 206.3
Au (mp-81) <1 1 0> <1 1 0> 0.092 145.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.121 103.2
LaF3 (mp-905) <0 0 1> <1 1 1> 0.196 178.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.471 178.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.499 145.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.561 103.2
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.677 145.9
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.758 145.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
220 96 96 0 0 0
96 220 96 0 0 0
96 96 220 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.9 -1.9 0 0 0
-1.9 6.2 -1.9 0 0 0
-1.9 -1.9 6.2 0 0 0
0 0 0 14.6 0 0
0 0 0 0 14.6 0
0 0 0 0 0 14.6
Shear Modulus GV
66 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
32
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Y_sv Fe_pv O
Final Energy/Atom
-7.6032 eV
Corrected Energy
-188.0351 eV
-188.0351 eV = -167.2711 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 9.8321 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ion_substituition

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)