material

ScGaRu2

ID:

mp-867156

DOI:

10.17188/1311803


Material Details

Final Magnetic Moment
0.008 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
-0.435 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
8.63 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
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 351.2
Ni (mp-23) <1 1 0> <1 1 0> 0.002 331.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.003 195.1
Ag (mp-124) <1 0 0> <1 0 0> 0.004 156.1
Ag (mp-124) <1 1 0> <1 1 0> 0.004 220.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.004 351.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.009 202.8
Au (mp-81) <1 0 0> <1 0 0> 0.009 156.1
Au (mp-81) <1 1 0> <1 1 0> 0.009 220.8
Au (mp-81) <1 1 1> <1 1 1> 0.009 270.4
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.010 220.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.013 312.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.016 202.8
Cu (mp-30) <1 1 0> <1 1 0> 0.027 55.2
Cu (mp-30) <1 1 1> <1 1 1> 0.027 67.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.038 39.0
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.038 202.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.039 55.2
Mg (mp-153) <0 0 1> <1 1 1> 0.039 270.4
PbSe (mp-2201) <1 1 1> <1 1 1> 0.039 67.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.045 156.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.049 67.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.050 67.6
GaN (mp-804) <0 0 1> <1 0 0> 0.052 312.2
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.055 270.4
Cu (mp-30) <1 0 0> <1 1 0> 0.056 276.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.061 276.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.064 331.1
AlN (mp-661) <0 0 1> <1 0 0> 0.071 273.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.072 39.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.075 55.2
GaSb (mp-1156) <1 1 1> <1 1 1> 0.075 67.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.080 117.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.080 165.6
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.099 270.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.101 156.1
ZnO (mp-2133) <1 1 1> <1 1 0> 0.105 220.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.106 312.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.108 39.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.110 270.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.111 270.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.111 55.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.112 67.6
Te2W (mp-22693) <0 1 0> <1 1 1> 0.117 270.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.120 39.0
SiC (mp-11714) <0 0 1> <1 1 0> 0.122 165.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.124 55.2
SiC (mp-7631) <0 0 1> <1 1 0> 0.125 165.6
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.125 67.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.140 351.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
244 135 135 0 -0 0
135 244 135 0 -0 0
135 135 244 0 -0 0
0 0 0 77 0 -0
-0 -0 -0 0 77 0
0 0 0 -0 0 77
Compliance Tensor Sij (10-12Pa-1)
6.8 -2.4 -2.4 0 0 0
-2.4 6.8 -2.4 0 0 0
-2.4 -2.4 6.8 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 13
Shear Modulus GV
68 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoSi (mp-998971) 0.0000 0.027 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
Li3Th (mp-977239) 0.0000 0.418 2
NdAu3 (mp-975073) 0.0000 0.014 2
SmH3 (mp-867857) 0.0000 0.000 2
ZnCo3 (mp-971744) 0.0000 0.076 2
GdF3 (mp-972965) 0.0000 0.000 2
PmAg2Pb (mp-862876) 0.0000 0.000 3
MnGaRh2 (mp-864949) 0.0000 0.000 3
NaSmAu2 (mp-865111) 0.0000 0.000 3
Tm2AgHg (mp-979176) 0.0000 0.000 3
Pr2TlCd (mp-861594) 0.0000 0.000 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ga_d Ru_pv
Final Energy/Atom
-7.4166 eV
Corrected Energy
-29.6665 eV
-29.6665 eV = -29.6665 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)