material

CrRh3

ID:

mp-12585

DOI:

10.17188/1188993


Tags: Chromium rhenium (1/3)

Material Details

Final Magnetic Moment
1.292 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
-0.130 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
10.85 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]
GaSb (mp-1156) <1 1 0> <1 1 0> 0.000 164.1
Al (mp-134) <1 0 0> <1 0 0> 0.000 130.5
Al (mp-134) <1 1 0> <1 1 0> 0.000 184.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 72.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 14.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.004 217.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.005 164.1
GaSe (mp-1943) <1 0 0> <1 0 0> 0.008 203.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.008 164.1
GaSe (mp-1943) <1 0 1> <1 0 0> 0.009 275.5
C (mp-48) <0 0 1> <1 1 1> 0.012 100.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.020 130.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.020 72.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.021 184.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.041 72.5
SiC (mp-7631) <1 1 1> <1 0 0> 0.042 246.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.044 123.1
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.045 125.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.047 75.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.060 130.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.064 184.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.078 164.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.079 82.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.080 82.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.081 101.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.082 100.5
C (mp-66) <1 0 0> <1 0 0> 0.089 116.0
C (mp-66) <1 1 0> <1 1 0> 0.095 164.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.100 61.5
TePb (mp-19717) <1 1 1> <1 1 1> 0.102 75.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.109 25.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.116 25.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.123 25.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.124 61.5
CdTe (mp-406) <1 1 1> <1 1 1> 0.127 75.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.127 130.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.134 164.1
C (mp-48) <1 0 1> <1 0 0> 0.135 217.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.137 184.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.146 164.1
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.152 287.1
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.153 164.1
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.154 143.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.158 61.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.162 75.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.176 225.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.176 164.1
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.191 287.1
AlN (mp-661) <0 0 1> <1 1 1> 0.194 25.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.203 130.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
374 158 158 0 0 0
158 374 158 0 0 0
158 158 374 0 0 0
0 0 0 189 0 0
0 0 0 0 189 0
0 0 0 0 0 189
Compliance Tensor Sij (10-12Pa-1)
3.6 -1.1 -1.1 0 0 0
-1.1 3.6 -1.1 0 0 0
-1.1 -1.1 3.6 0 0 0
0 0 0 5.3 0 0
0 0 0 0 5.3 0
0 0 0 0 0 5.3
Shear Modulus GV
157 GPa
Bulk Modulus KV
230 GPa
Shear Modulus GR
146 GPa
Bulk Modulus KR
230 GPa
Shear Modulus GVRH
151 GPa
Bulk Modulus KVRH
230 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Rh_pv
Final Energy/Atom
-8.0512 eV
Corrected Energy
-32.2050 eV
-32.2050 eV = -32.2050 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108348

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)