material

FeRh

ID:

mp-1918

DOI:

10.17188/1194004


Tags: Iron rhodium (1/1)

Material Details

Final Magnetic Moment
4.302 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
-0.049 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
9.58 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
Pm3m [221]
Hall
-P 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 ↑ ↓

  • 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]
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.001 283.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 72.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.002 103.1
C (mp-48) <0 0 1> <1 1 1> 0.004 15.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.004 141.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.007 82.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.007 116.0
AlN (mp-661) <0 0 1> <1 1 1> 0.007 110.5
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.020 244.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.023 164.0
Al (mp-134) <1 0 0> <1 0 0> 0.029 82.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.033 18.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.036 25.8
Ge (mp-32) <1 1 0> <1 1 0> 0.038 141.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.039 72.9
Mg (mp-153) <1 1 0> <1 1 0> 0.044 116.0
GaN (mp-804) <1 1 0> <1 1 0> 0.044 116.0
GaN (mp-804) <0 0 1> <1 1 1> 0.047 63.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.055 164.0
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.061 270.7
Mg (mp-153) <1 0 0> <1 1 0> 0.071 116.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.078 209.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.078 118.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.084 38.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.084 82.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.085 205.2
Si (mp-149) <1 0 0> <1 0 0> 0.086 118.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.092 244.9
Si (mp-149) <1 1 1> <1 1 1> 0.094 205.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.096 191.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.098 264.3
AlN (mp-661) <1 1 0> <1 1 1> 0.106 189.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.109 141.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.114 91.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.120 36.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.128 51.6
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.130 193.3
C (mp-48) <1 1 1> <1 0 0> 0.130 100.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.131 63.1
TiO2 (mp-390) <1 1 1> <1 1 0> 0.131 322.2
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.131 128.9
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.135 319.0
Ge (mp-32) <1 0 0> <1 0 0> 0.137 164.0
Ni (mp-23) <1 1 0> <1 1 0> 0.158 51.6
ZnO (mp-2133) <1 0 0> <1 1 1> 0.160 157.9
Ni (mp-23) <1 1 1> <1 1 1> 0.162 63.1
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.164 191.4
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.167 191.4
Te2W (mp-22693) <0 0 1> <1 0 0> 0.168 154.9
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.171 157.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
262 164 164 0 0 0
164 262 164 0 0 0
164 164 262 0 0 0
0 0 0 109 0 0
0 0 0 0 109 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
7.3 -2.8 -2.8 0 0 0
-2.8 7.3 -2.8 0 0 0
-2.8 -2.8 7.3 0 0 0
0 0 0 9.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
85 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.80
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Rh_pv
Final Energy/Atom
-7.9541 eV
Corrected Energy
-15.9083 eV
-15.9083 eV = -15.9083 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 633224
  • 108465
  • 658490
  • 150636

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)