material

GaRu
ID:

mp-22320
DOI:

10.17188/1197553

Tags: Gallium ruthenium (1/1)

Material Details

Final Magnetic Moment
0.125 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.301 eV

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

Energy Above Hull / Atom
0.009 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
10.19 g/cm3

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

Decomposes To
Ga2Ru + 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 103950 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

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]
Mg (mp-153) <1 0 0> <1 1 0> 0.002 116.9
GaN (mp-804) <1 1 0> <1 1 0> 0.003 116.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.003 119.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.003 206.7
Si (mp-149) <1 0 0> <1 0 0> 0.005 119.4
Si (mp-149) <1 1 1> <1 1 1> 0.005 206.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.009 266.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.013 246.7
Ge (mp-32) <1 0 0> <1 0 0> 0.023 165.3
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.023 246.7
Ni (mp-23) <1 1 0> <1 1 0> 0.029 51.9
Ni (mp-23) <1 1 1> <1 1 1> 0.029 63.6
C (mp-48) <0 0 1> <1 1 1> 0.030 15.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.031 39.0
TiO2 (mp-390) <1 1 1> <1 1 0> 0.031 324.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.032 192.8
C (mp-48) <1 1 1> <1 0 0> 0.040 101.0
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.043 270.3
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.049 211.2
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.057 272.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.058 220.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.060 246.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.071 73.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.072 285.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.074 103.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.079 82.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.080 91.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.081 246.7
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.086 194.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.089 142.8
AlN (mp-661) <1 1 0> <1 1 1> 0.094 190.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.098 82.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.102 116.9
AlN (mp-661) <0 0 1> <1 1 1> 0.103 111.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.112 156.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.117 350.6
Mg (mp-153) <1 1 0> <1 1 0> 0.121 116.9
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.123 321.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.130 111.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.132 302.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.157 183.6
Al (mp-134) <1 0 0> <1 0 0> 0.161 82.6
GaN (mp-804) <1 0 0> <1 1 0> 0.164 116.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.167 293.8
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.169 254.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.172 18.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.174 174.4
C (mp-48) <1 1 0> <1 0 0> 0.175 165.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.179 26.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.180 174.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
290 156 156 -0 -0 0
156 290 156 -0 -0 0
156 156 290 -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 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 9.4
Shear Modulus GV
90 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
0.26
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.063 3
YbPrPd2 (mp-981530) 0.0000 0.007 3
YTmAl2 (mp-980662) 0.0000 0.016 3
TiFeCoSb (mp-998973) 0.0000 0.186 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.028 4
VFeCoSi (mp-1066609) 0.0000 0.002 4
VFeCoSb (mp-1066862) 0.0000 0.164 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.228 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.115 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.037 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.340 1
U (mp-108) 0.0000 0.271 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: Ga_d Ru_pv
Final Energy/Atom
-6.4520 eV
Corrected Energy
-12.9040 eV
Uncorrected energy = -12.9040 eV Corrected energy = -12.9040 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 103950
Submitted by
User remarks:
  • Gallium ruthenium (1/1)

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)