material

Mg3Ru2

ID:

mp-625

DOI:

10.17188/1278285


Tags: Magnesium ruthenium (3/2)

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
-0.149 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
5.41 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
P4132 [213]
Hall
P 4bd 2ab 3
Point Group
432
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]
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 242.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 194.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.000 205.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.002 137.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.007 194.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.008 242.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.009 84.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.009 194.0
Mg (mp-153) <1 1 1> <1 0 0> 0.010 242.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.010 205.8
C (mp-48) <0 0 1> <1 1 1> 0.011 84.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.016 68.6
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.016 84.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.018 194.0
AlN (mp-661) <0 0 1> <1 0 0> 0.031 339.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.037 145.5
Al (mp-134) <1 1 0> <1 1 0> 0.053 68.6
Al (mp-134) <1 1 1> <1 1 1> 0.054 84.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.057 242.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.058 205.8
PbS (mp-21276) <1 1 1> <1 1 1> 0.059 252.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.083 97.0
Cu (mp-30) <1 1 0> <1 1 0> 0.086 205.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.093 274.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.100 194.0
Si (mp-149) <1 0 0> <1 0 0> 0.115 242.5
Au (mp-81) <1 1 0> <1 1 0> 0.122 274.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.123 242.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.128 194.0
Ni (mp-23) <1 0 0> <1 0 0> 0.140 48.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.144 242.5
Ni (mp-23) <1 1 0> <1 1 0> 0.147 68.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.148 194.0
Ni (mp-23) <1 1 1> <1 1 1> 0.149 84.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.151 242.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.178 145.5
CdS (mp-672) <1 0 0> <1 0 0> 0.187 145.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.190 194.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.222 242.5
Ag (mp-124) <1 1 0> <1 1 0> 0.230 274.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.240 274.4
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.250 168.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.259 137.2
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.263 168.0
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.268 168.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.297 291.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.298 291.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.309 194.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.322 242.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.337 137.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 82 82 0 0 0
82 158 82 0 0 0
82 82 158 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
9.8 -3.4 -3.4 0 0 0
-3.4 9.8 -3.4 0 0 0
-3.4 -3.4 9.8 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Shear Modulus GV
53 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ru_pv
Final Energy/Atom
-4.8119 eV
Corrected Energy
-96.2385 eV
-96.2385 eV = -96.2385 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104862
  • 260022

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)