material

FeSnRu2

ID:

mp-636599

DOI:

10.17188/1279593

Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Iron ruthenium tin (1/2/1)

Material Details

Final Magnetic Moment
0.003 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.265 eV

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

Energy Above Hull / Atom
0.340 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
10.63 g/cm3

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

Decomposes To
Sn3Ru2 + Fe + Ru
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Al (mp-134) <1 1 1> <1 1 1> 0.002 198.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.002 198.0
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.002 190.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.004 152.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.007 38.1
SiC (mp-7631) <1 0 1> <1 0 0> 0.007 190.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.007 53.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.007 66.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.014 38.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.015 53.9
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.015 66.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.016 264.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.019 304.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.024 66.0
AlN (mp-661) <0 0 1> <1 1 1> 0.025 264.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.030 198.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.032 152.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.032 343.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.033 161.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.033 198.0
C (mp-66) <1 1 0> <1 1 0> 0.036 53.9
C (mp-66) <1 1 1> <1 1 1> 0.037 66.0
CdS (mp-672) <0 0 1> <1 1 1> 0.039 198.0
BN (mp-984) <0 0 1> <1 1 1> 0.042 66.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.044 38.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.046 66.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.046 53.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.047 266.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.050 161.7
GaN (mp-804) <1 1 0> <1 1 0> 0.057 323.4
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.058 190.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.058 266.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.064 266.8
C (mp-66) <1 0 0> <1 1 0> 0.066 269.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.073 66.0
Mg (mp-153) <1 1 1> <1 0 0> 0.074 152.4
Ni (mp-23) <1 0 0> <1 0 0> 0.084 304.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.107 304.9
Mg (mp-153) <0 0 1> <1 0 0> 0.108 304.9
GaN (mp-804) <1 1 1> <1 0 0> 0.114 152.4
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.124 264.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.138 343.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.140 190.6
GaN (mp-804) <1 0 1> <1 1 0> 0.143 269.5
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.153 198.0
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.155 269.5
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.155 269.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.168 38.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.171 304.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.175 53.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
291 156 156 0 0 0
156 291 156 0 0 0
156 156 291 0 0 0
0 0 0 106 0 0
0 0 0 0 106 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.9 -1.9 0 0 0
-1.9 5.5 -1.9 0 0 0
-1.9 -1.9 5.5 0 0 0
0 0 0 9.5 0 0
0 0 0 0 9.5 0
0 0 0 0 0 9.5
Shear Modulus GV
91 GPa
Bulk Modulus KV
201 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
201 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Sn_d Ru_pv
Final Energy/Atom
-7.4856 eV
Corrected Energy
-29.9423 eV
-29.9423 eV = -29.9423 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 103615

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)