material

Mg3Rh

ID:

mp-542429

DOI:

10.17188/1266522


Tags: Rhodium magnesium (1/3)

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
-0.358 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
3.87 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
P63cm [185]
Hall
P 6c 2
Point Group
6mm
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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.001 219.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.004 164.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.004 164.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.004 262.6
Mg (mp-153) <0 0 1> <1 0 0> 0.010 131.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.011 219.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.013 164.9
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.013 131.3
BN (mp-984) <1 0 1> <0 0 1> 0.022 219.9
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.025 256.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.030 131.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.030 131.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.032 131.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.040 196.9
AlN (mp-661) <0 0 1> <1 0 0> 0.052 328.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.054 131.3
GaTe (mp-542812) <1 0 1> <1 0 0> 0.060 196.9
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.061 328.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.066 131.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.074 274.9
Mg (mp-153) <1 1 0> <1 0 0> 0.078 262.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.088 219.9
Al (mp-134) <1 1 0> <0 0 1> 0.095 274.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.112 196.9
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.119 252.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.120 227.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.122 274.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.123 131.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.124 328.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.124 262.6
AlN (mp-661) <1 0 0> <1 0 0> 0.125 328.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.134 131.3
CsI (mp-614603) <1 1 0> <1 0 0> 0.144 262.6
Au (mp-81) <1 1 0> <1 0 0> 0.145 196.9
Ag (mp-124) <1 1 0> <1 0 0> 0.152 196.9
CdS (mp-672) <1 1 1> <1 0 0> 0.167 262.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.169 219.9
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.173 219.9
GaN (mp-804) <1 1 0> <1 0 0> 0.174 262.6
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.181 328.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.184 131.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.195 328.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.195 328.2
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.197 328.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.204 55.0
C (mp-48) <1 0 1> <1 0 0> 0.204 262.6
Ni (mp-23) <1 1 0> <1 0 0> 0.204 262.6
BN (mp-984) <1 0 0> <1 0 0> 0.208 196.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.219 262.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.237 329.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
108 54 37 0 0 0
54 108 37 0 0 0
37 37 120 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
12.8 -5.6 -2.2 0 0 0
-5.6 12.8 -2.2 0 0 0
-2.2 -2.2 9.7 0 0 0
0 0 0 47.5 0 0
0 0 0 0 47.5 0
0 0 0 0 0 36.7
Shear Modulus GV
28 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Rh_pv Mg_pv
Final Energy/Atom
-3.3904 eV
Corrected Energy
-81.3685 eV
-81.3685 eV = -81.3685 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 413720

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)