material

MgFeRh2

ID:

mp-865187

DOI:

10.17188/1310485


Material Details

Final Magnetic Moment
4.188 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
-0.299 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
8.32 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge (mp-32) <1 0 0> <1 0 0> 0.000 298.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 258.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 149.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 258.9
Si (mp-149) <1 0 0> <1 0 0> 0.000 149.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.009 224.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.013 149.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.014 211.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.014 258.9
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.015 258.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.015 298.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.018 211.4
C (mp-48) <0 0 1> <1 1 1> 0.019 194.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.031 194.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.036 258.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.039 298.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.042 261.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.042 258.9
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.049 258.9
Mg (mp-153) <1 1 0> <1 1 0> 0.052 317.0
BN (mp-984) <0 0 1> <1 0 0> 0.052 261.5
Cu (mp-30) <1 1 0> <1 1 0> 0.055 317.0
AlN (mp-661) <0 0 1> <1 0 0> 0.077 298.9
Au (mp-81) <1 0 0> <1 0 0> 0.083 298.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.108 317.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.112 186.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.112 64.7
Ni (mp-23) <1 1 0> <1 1 0> 0.114 52.8
Ni (mp-23) <1 1 1> <1 1 1> 0.116 64.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.116 186.8
Mg (mp-153) <1 1 1> <1 0 0> 0.121 149.4
GaN (mp-804) <1 0 0> <1 0 0> 0.128 186.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.129 186.8
GaN (mp-804) <1 1 0> <1 1 0> 0.134 317.0
ZnO (mp-2133) <0 0 1> <1 1 0> 0.138 264.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.147 261.5
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.149 194.1
LaF3 (mp-905) <1 0 0> <1 1 1> 0.158 323.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.159 149.4
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.164 258.9
GaN (mp-804) <1 0 1> <1 1 0> 0.166 264.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.168 158.5
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.169 149.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.172 194.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.176 298.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.179 194.1
Ag (mp-124) <1 0 0> <1 0 0> 0.184 298.9
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.187 258.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.197 224.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.230 158.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
224 121 121 0 0 0
121 224 121 0 0 0
121 121 224 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 91
Compliance Tensor Sij (10-12Pa-1)
7.2 -2.5 -2.5 0 0 0
-2.5 7.2 -2.5 0 0 0
-2.5 -2.5 7.2 0 0 0
0 0 0 10.9 0 0
0 0 0 0 10.9 0
0 0 0 0 0 10.9
Shear Modulus GV
76 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
155 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
155 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.30

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
SnBi3 (mp-978882) 0.0000 0.138 2
Rb3Tl (mp-974739) 0.0000 0.117 2
ZnHg3 (mp-971757) 0.0000 0.126 2
Tl3Zn (mp-981380) 0.0000 0.138 2
NaMo3 (mp-977181) 0.0000 0.935 2
MgGeRh2 (mp-865162) 0.0000 0.000 3
YHoAg2 (mp-979425) 0.0000 0.000 3
Ce2ZnPb (mp-977439) 0.0000 0.045 3
Sm2RuAu (mp-978824) 0.0000 0.010 3
Sc2AlCu (mp-972884) 0.0000 0.018 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 Fe_pv Rh_pv
Final Energy/Atom
-6.4940 eV
Corrected Energy
-25.9758 eV
-25.9758 eV = -25.9758 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)