material

MgRh5

ID:

mp-977273

DOI:

10.17188/1315548


Material Details

Final Magnetic Moment
0.002 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
-0.129 eV

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

Energy Above Hull / Atom
0.053 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
MgRh3 + Rh
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
Cm [8]
Hall
C 2y
Point Group
m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.008 316.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.024 219.4
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.025 219.4
GaN (mp-804) <0 0 1> <1 0 -1> 0.029 115.9
TePb (mp-19717) <1 1 0> <1 0 0> 0.029 182.8
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.031 109.7
LiTaO3 (mp-3666) <1 0 0> <1 0 -1> 0.034 144.9
Mg (mp-153) <1 0 1> <0 1 1> 0.041 207.0
GaN (mp-804) <1 1 0> <1 0 0> 0.048 146.2
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.055 253.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.058 146.2
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.062 55.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.064 137.5
Cu (mp-30) <1 1 1> <1 0 0> 0.076 292.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.079 128.0
Mg (mp-153) <1 1 0> <1 0 0> 0.109 146.2
WS2 (mp-224) <0 0 1> <1 0 -1> 0.136 115.9
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.137 115.9
AlN (mp-661) <0 0 1> <1 0 0> 0.162 109.7
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.179 207.0
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.183 310.8
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.187 247.6
SiC (mp-8062) <1 1 1> <1 0 -1> 0.188 231.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.198 255.9
Cu (mp-30) <1 0 0> <0 1 1> 0.206 207.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.215 237.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.221 274.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.226 274.2
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.228 274.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.232 219.4
ZrO2 (mp-2858) <1 0 -1> <1 0 -1> 0.234 144.9
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.238 201.1
Au (mp-81) <1 1 1> <1 0 0> 0.239 329.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.243 192.6
C (mp-66) <1 0 0> <0 1 1> 0.244 207.0
BN (mp-984) <0 0 1> <0 1 0> 0.246 126.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.246 310.8
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.252 219.4
BN (mp-984) <1 1 1> <1 0 0> 0.253 201.1
WS2 (mp-224) <1 0 1> <1 0 -1> 0.253 318.8
Mg (mp-153) <0 0 1> <1 0 -1> 0.253 115.9
InP (mp-20351) <1 1 0> <0 0 1> 0.257 247.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.267 220.1
LiAlO2 (mp-3427) <1 0 1> <1 0 -1> 0.269 87.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.271 274.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.279 219.4
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.288 292.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.288 329.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.290 219.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.291 128.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
312 118 176 0 -20 0
118 341 124 0 5 0
176 124 291 0 4 0
0 0 0 84 0 8
-20 5 4 0 100 0
0 0 0 8 0 79
Compliance Tensor Sij (10-12Pa-1)
5.2 -0.8 -2.8 0 1.2 0
-0.8 3.6 -1.1 0 -0.3 0
-2.8 -1.1 5.6 0 -0.8 0
0 0 0 12 0 -1.3
1.2 -0.3 -0.8 0 10.3 0
0 0 0 -1.3 0 12.7
Shear Modulus GV
88 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
198 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
100
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Rh_pv
Final Energy/Atom
-6.5189 eV
Corrected Energy
-39.1134 eV
-39.1134 eV = -39.1134 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)