material

MgMnRh2

ID:

mp-977463

DOI:

10.17188/1315754


Material Details

Final Magnetic Moment
3.754 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.323 eV

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

Energy Above Hull / Atom
< 0.001 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
8.14 g/cm3

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

Decomposes To
MgRh + MnRh
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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.000 65.5
Cu (mp-30) <1 0 0> <1 0 0> 0.001 340.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.001 65.5
BN (mp-984) <0 0 1> <1 1 1> 0.002 65.5
GaN (mp-804) <1 1 0> <1 1 0> 0.002 320.9
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.002 189.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.003 151.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.003 160.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.003 196.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.004 196.5
AlN (mp-661) <0 0 1> <1 1 1> 0.006 262.0
Mg (mp-153) <1 1 1> <1 0 0> 0.009 151.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.011 189.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.018 264.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.020 264.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.021 151.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.025 264.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.031 196.5
Al (mp-134) <1 1 1> <1 1 1> 0.031 196.5
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.035 189.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.036 264.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.036 264.7
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.039 262.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.043 151.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.046 213.9
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.047 262.0
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.051 196.5
C (mp-66) <1 0 0> <1 1 0> 0.051 267.4
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.051 262.0
GaN (mp-804) <1 0 1> <1 1 0> 0.060 267.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.061 226.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.061 189.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.065 189.1
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.067 262.0
Mg (mp-153) <1 1 0> <1 1 0> 0.068 320.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.070 189.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.071 37.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.077 53.5
BN (mp-984) <1 0 1> <1 0 0> 0.077 302.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.079 65.5
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.084 151.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.085 302.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.087 37.8
Si (mp-149) <1 0 0> <1 0 0> 0.089 151.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.091 213.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.095 53.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.096 151.3
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.097 65.5
Ge (mp-32) <1 0 0> <1 0 0> 0.098 302.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.099 262.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
174 113 113 0 0 0
113 174 113 0 0 0
113 113 174 0 0 0
0 0 0 92 0 0
0 0 0 0 92 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
11.7 -4.6 -4.6 0 0 0
-4.6 11.7 -4.6 0 0 0
-4.6 -4.6 11.7 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 10.8
Shear Modulus GV
68 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
1.62
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Li3Th (mp-977239) 0.0000 0.418 2
NdAu3 (mp-975073) 0.0000 0.014 2
SmH3 (mp-867857) 0.0000 0.000 2
ZnCo3 (mp-971744) 0.0000 0.076 2
GdF3 (mp-972965) 0.0000 0.000 2
KTl2Bi (mp-866169) 0.0000 0.000 3
Hf2ReCu (mp-977567) 0.0000 0.000 3
Ac2GePd (mp-867241) 0.0000 0.000 3
PmLi2In (mp-862930) 0.0000 0.000 3
Ho2InAg (mp-865297) 0.0000 0.000 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Mn_pv Rh_pv
Final Energy/Atom
-6.6929 eV
Corrected Energy
-26.7714 eV
-26.7714 eV = -26.7714 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)