material

Mg5Rh2

ID:

mp-30778

DOI:

10.17188/1205139


Tags: Magnesium rhodium (5/2)

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
-0.390 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
4.19 g/cm3

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

Decomposes To
Mg2Rh + Mg3Rh
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Ni (mp-23) <1 1 1> <0 0 1> 0.000 63.9
AlN (mp-661) <0 0 1> <1 0 0> 0.002 279.3
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.004 139.6
GaAs (mp-2534) <1 1 0> <1 0 0> 0.012 139.6
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.015 319.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.015 255.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.018 255.6
C (mp-48) <1 0 1> <1 0 0> 0.020 139.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.023 191.7
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.034 283.9
Ge (mp-32) <1 1 0> <1 0 0> 0.040 139.6
WS2 (mp-224) <0 0 1> <1 0 1> 0.044 283.9
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.044 283.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.048 255.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.051 279.3
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.054 283.9
C (mp-48) <1 0 0> <1 0 0> 0.060 209.5
LaF3 (mp-905) <1 0 0> <0 0 1> 0.072 319.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.075 255.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.076 255.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.082 209.5
C (mp-48) <0 0 1> <1 0 0> 0.082 209.5
AlN (mp-661) <1 1 0> <1 1 0> 0.085 241.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.093 279.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.095 279.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.109 139.6
BN (mp-984) <0 0 1> <1 0 1> 0.116 283.9
BN (mp-984) <1 0 1> <1 0 1> 0.116 283.9
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.117 209.5
Mg (mp-153) <1 0 1> <1 0 0> 0.118 279.3
NaCl (mp-22862) <1 1 0> <1 0 0> 0.125 139.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.135 279.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.135 255.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.136 255.6
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.140 209.5
BN (mp-984) <1 1 1> <1 1 0> 0.144 241.9
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.150 139.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.175 191.7
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.178 319.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.179 319.4
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.181 255.6
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.181 283.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.186 139.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.189 279.3
C (mp-66) <1 1 1> <1 0 1> 0.195 283.9
MgO (mp-1265) <1 1 0> <1 0 0> 0.226 209.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.227 241.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.232 191.7
InP (mp-20351) <1 0 0> <0 0 1> 0.232 319.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.234 191.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
107 53 48 0 0 -0
53 107 48 0 0 -0
48 48 125 0 0 -0
0 0 0 36 -0 0
0 0 0 -0 36 0
-0 -0 -0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
13.4 -5.2 -3.2 0 0 0
-5.2 13.4 -3.2 0 0 0
-3.2 -3.2 10.5 0 0 0
0 0 0 27.5 0 0
0 0 0 0 27.5 0
0 0 0 0 0 37.1
Shear Modulus GV
33 GPa
Bulk Modulus KV
71 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
71 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Rh_pv
Final Energy/Atom
-3.6277 eV
Corrected Energy
-101.5766 eV
-101.5766 eV = -101.5766 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104860

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)