material

MgSn4Ru

ID:

mp-20202

DOI:

10.17188/1195342


Tags: Magnesium ruthenium stannide (1/1/4)

Material Details

Final Magnetic Moment
0.000 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
-0.207 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
7.48 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/mcm [140]
Hall
-I 4 2c
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]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.019 187.3
Cu (mp-30) <1 0 0> <0 0 1> 0.019 234.2
TiO2 (mp-390) <1 0 0> <1 1 0> 0.037 110.2
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.091 110.2
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.135 272.8
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.167 110.2
C (mp-48) <1 1 1> <1 0 0> 0.170 233.8
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.179 272.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.191 233.8
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.200 272.8
C (mp-66) <1 0 0> <0 0 1> 0.206 234.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.206 233.8
BN (mp-984) <1 0 0> <0 0 1> 0.220 234.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.258 187.3
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.261 272.8
Al (mp-134) <1 1 0> <1 0 0> 0.264 233.8
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.266 272.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.288 187.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.296 234.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.299 239.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.302 239.5
Si (mp-149) <1 0 0> <0 0 1> 0.309 234.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.341 233.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.356 311.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.358 234.2
AlN (mp-661) <0 0 1> <1 0 0> 0.359 311.7
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.367 110.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.373 93.7
PbS (mp-21276) <1 0 0> <1 0 1> 0.391 181.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.413 327.8
GaSe (mp-1943) <1 0 1> <1 0 1> 0.426 272.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.427 187.3
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.432 110.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.479 327.8
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.513 110.2
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.532 110.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.543 234.2
Al (mp-134) <1 1 1> <0 0 1> 0.567 140.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.598 187.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.606 281.0
GaN (mp-804) <0 0 1> <1 0 0> 0.650 233.8
CdS (mp-672) <1 0 0> <0 0 1> 0.651 140.5
Mg (mp-153) <0 0 1> <0 0 1> 0.655 234.2
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.671 220.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.672 311.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.679 234.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.683 187.3
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.703 233.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.703 93.7
LiF (mp-1138) <1 1 1> <1 0 0> 0.715 233.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
153 35 35 0 0 0
35 153 35 0 0 0
35 35 151 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
7.1 -1.3 -1.3 0 0 0
-1.3 7.1 -1.3 0 0 0
-1.3 -1.3 7.3 0 0 0
0 0 0 25.3 0 0
0 0 0 0 25.3 0
0 0 0 0 0 19.2
Shear Modulus GV
50 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ru_pv Sn_d
Final Energy/Atom
-4.6903 eV
Corrected Energy
-56.2841 eV
-56.2841 eV = -56.2841 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 412492

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)