material

Y6FeSb2

ID:

mp-11202

DOI:

10.17188/1187631


Tags: Yttrium iron antimonide (6/1/2)

Material Details

Final Magnetic Moment
0.002 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
-0.561 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
5.67 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%)

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]
BN (mp-984) <0 0 1> <0 0 1> 0.000 234.9
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.003 271.8
Ag (mp-124) <1 1 0> <1 0 0> 0.005 170.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.009 176.1
GaTe (mp-542812) <1 0 1> <1 1 0> 0.010 296.0
GaP (mp-2490) <1 0 0> <1 0 1> 0.012 271.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.016 136.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.017 307.6
Mg (mp-153) <1 1 1> <1 0 1> 0.017 271.8
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.023 271.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.026 307.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.027 307.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.033 307.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.035 236.8
WS2 (mp-224) <0 0 1> <1 1 0> 0.035 236.8
Au (mp-81) <1 1 0> <1 0 0> 0.036 170.9
WS2 (mp-224) <1 1 0> <0 0 1> 0.036 234.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.037 176.1
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.038 271.8
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.038 170.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.039 307.6
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.042 135.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.051 136.7
Mg (mp-153) <0 0 1> <0 0 1> 0.051 234.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.054 234.9
Si (mp-149) <1 0 0> <1 0 1> 0.059 271.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.059 234.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.062 307.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.062 307.6
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.064 271.8
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.066 296.0
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.068 250.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.068 176.1
AlN (mp-661) <0 0 1> <0 0 1> 0.068 58.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.070 170.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.070 307.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.075 58.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.083 58.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.105 293.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.107 236.8
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.108 236.8
Ge (mp-32) <1 1 0> <0 0 1> 0.109 234.9
CdS (mp-672) <1 0 0> <1 0 0> 0.113 170.9
GaSe (mp-1943) <0 0 1> <1 1 0> 0.117 236.8
C (mp-66) <1 0 0> <1 1 0> 0.120 296.0
Ag (mp-124) <1 0 0> <1 0 0> 0.120 34.2
GaAs (mp-2534) <1 1 0> <0 0 1> 0.120 234.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.121 170.9
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.124 250.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.133 307.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 41 40 0 0 0
41 104 40 0 0 0
40 40 85 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
12.7 -3.4 -4.3 0 0 0
-3.4 12.7 -4.3 0 0 0
-4.3 -4.3 15.9 0 0 0
0 0 0 22.6 0 0
0 0 0 0 22.6 0
0 0 0 0 0 32
Shear Modulus GV
35 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Y_sv Sb
Final Energy/Atom
-6.7298 eV
Corrected Energy
-60.5683 eV
-60.5683 eV = -60.5683 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 96248

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)