material

CaRh2

ID:

mp-571262

DOI:

10.17188/1276171


Tags: Calcium rhodium (1/2)

Material Details

Final Magnetic Moment
0.418 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
-0.421 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
7.49 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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 81.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 99.6
C (mp-66) <1 0 0> <1 0 0> 0.000 115.1
C (mp-66) <1 1 0> <1 1 0> 0.000 162.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.000 244.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 298.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 99.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.002 99.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.004 287.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.004 287.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.006 162.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.011 162.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.014 287.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.027 230.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.028 298.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.028 298.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.028 298.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.030 287.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.033 162.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.040 57.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.044 115.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.057 162.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.071 99.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.096 162.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.098 162.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.106 244.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.107 115.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.111 230.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.111 162.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.122 287.6
InP (mp-20351) <1 0 0> <1 0 0> 0.133 287.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.140 244.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.142 287.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.152 298.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.162 287.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.171 244.1
Cu (mp-30) <1 1 1> <1 1 1> 0.179 298.9
BN (mp-984) <1 0 0> <1 0 0> 0.185 57.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.190 230.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.214 287.6
Au (mp-81) <1 0 0> <1 0 0> 0.223 230.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.226 81.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.242 287.6
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.252 287.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.262 99.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.268 172.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.272 244.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.275 298.9
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.309 230.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.311 244.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
173 98 98 0 0 0
98 173 98 0 0 0
98 98 173 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
9.8 -3.5 -3.5 0 0 0
-3.5 9.8 -3.5 0 0 0
-3.5 -3.5 9.8 0 0 0
0 0 0 17.1 0 0
0 0 0 0 17.1 0
0 0 0 0 0 17.1
Shear Modulus GV
50 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Rh_pv
Final Energy/Atom
-5.9870 eV
Corrected Energy
-35.9222 eV
-35.9222 eV = -35.9222 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108145

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)