material

GaRh

ID:

mp-2444

DOI:

10.17188/1200098


Tags: Gallium rhodium (1/1)

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
-0.694 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
10.18 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
Pm3m [221]
Hall
-P 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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 83.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.005 157.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.007 112.3
Ni (mp-23) <1 1 1> <1 1 1> 0.009 64.1
Ni (mp-23) <1 1 0> <1 1 0> 0.009 52.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.026 268.5
Si (mp-149) <1 1 1> <1 1 1> 0.033 208.5
Mg (mp-153) <1 1 1> <1 0 0> 0.033 120.4
Si (mp-149) <1 0 0> <1 0 0> 0.033 120.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.038 208.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.038 120.4
Ag (mp-124) <1 1 1> <1 1 1> 0.040 208.5
Al (mp-134) <1 1 1> <1 1 1> 0.041 112.3
GaN (mp-804) <1 0 0> <1 1 0> 0.044 117.8
C (mp-48) <1 1 1> <1 0 0> 0.045 101.8
Mg (mp-153) <1 0 0> <1 1 0> 0.046 117.8
GaP (mp-2490) <1 1 1> <1 1 1> 0.051 208.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.052 120.4
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.054 272.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.065 194.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.068 222.6
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.069 256.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.074 185.2
GaN (mp-804) <1 1 0> <1 1 0> 0.076 117.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.078 39.3
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.100 250.0
LaF3 (mp-905) <1 0 0> <1 1 1> 0.101 160.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.108 104.7
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.110 208.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.112 120.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.123 196.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.125 222.2
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.125 324.0
Au (mp-81) <1 1 1> <1 1 1> 0.126 208.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.129 209.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.130 296.3
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.131 248.8
SiC (mp-11714) <1 1 0> <1 1 1> 0.132 272.6
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.138 275.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.138 194.4
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.142 92.6
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.148 222.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.155 353.5
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.164 175.9
AlN (mp-661) <1 1 0> <1 1 1> 0.166 192.4
C (mp-48) <0 0 1> <1 1 1> 0.166 16.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.176 203.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.177 157.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.177 175.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.190 259.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
273 134 134 0 -1 -1
134 273 134 1 -0 -1
134 134 273 1 -1 -0
0 1 1 60 -0 -0
-1 -0 -1 -0 60 0
-1 -1 -0 -0 0 60
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.8 -1.8 0 0 0
-1.8 5.4 -1.8 0 0 0
-1.8 -1.8 5.4 0 0 0
0 0 0 16.8 0.1 0.1
0 0 0 0.1 16.8 -0.1
0 0 0 0.1 -0.1 16.8
Shear Modulus GV
64 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ga_d Rh_pv
Final Energy/Atom
-5.8836 eV
Corrected Energy
-11.7673 eV
-11.7673 eV = -11.7673 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 657338
  • 103948

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)