material

MgAlRh2

ID:

mp-865155

DOI:

10.17188/1310453


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
Non-magnetic
Formation Energy / Atom
-0.851 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
7.50 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
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]
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.002 258.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.002 258.4
Ge (mp-32) <1 0 0> <1 0 0> 0.002 298.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.003 149.2
Si (mp-149) <1 0 0> <1 0 0> 0.004 149.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.006 298.4
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.017 193.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.020 223.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.020 258.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.025 298.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.025 258.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.028 149.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.028 211.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.028 258.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.028 258.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.033 211.0
C (mp-48) <0 0 1> <1 1 1> 0.034 193.8
Cu (mp-30) <1 1 0> <1 1 0> 0.036 316.5
BN (mp-984) <0 0 1> <1 0 0> 0.062 261.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.062 261.1
Au (mp-81) <1 0 0> <1 0 0> 0.063 298.4
AlN (mp-661) <0 0 1> <1 0 0> 0.066 298.4
Mg (mp-153) <1 1 0> <1 1 0> 0.067 316.5
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.070 258.4
Ni (mp-23) <1 1 0> <1 1 0> 0.086 52.8
Ni (mp-23) <1 1 1> <1 1 1> 0.087 64.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.147 64.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.152 316.5
LaF3 (mp-905) <1 0 0> <1 1 1> 0.153 323.0
Ag (mp-124) <1 0 0> <1 0 0> 0.157 298.4
GaN (mp-804) <1 0 0> <1 0 0> 0.164 186.5
Mg (mp-153) <1 1 1> <1 0 0> 0.165 149.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.173 263.8
GaN (mp-804) <1 1 0> <1 1 0> 0.176 316.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.176 186.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.178 186.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.185 186.5
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.186 193.8
GaN (mp-804) <1 0 1> <1 1 0> 0.200 263.8
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.202 258.4
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.202 149.2
Al (mp-134) <1 0 0> <1 0 0> 0.209 149.2
Al (mp-134) <1 1 0> <1 1 0> 0.211 211.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.211 149.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.212 298.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.213 158.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.214 193.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.221 158.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.222 193.8
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.230 258.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
266 103 103 0 0 0
103 266 103 0 0 0
103 103 266 0 0 0
0 0 0 87 0 0
0 0 0 0 87 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.3 -1.3 0 0 0
-1.3 4.8 -1.3 0 0 0
-1.3 -1.3 4.8 0 0 0
0 0 0 11.5 0 0
0 0 0 0 11.5 0
0 0 0 0 0 11.5
Shear Modulus GV
85 GPa
Bulk Modulus KV
157 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
157 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
157 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Al Rh_pv
Final Energy/Atom
-5.8609 eV
Corrected Energy
-23.4438 eV
-23.4438 eV = -23.4438 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)