material

Ca3Fe2(RhO6)2
ID:

mvc-14254
DOI:

10.17188/1319094

Material Details

Final Magnetic Moment
-1.950 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Ferri
Formation Energy / Atom
-1.777 eV

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

Energy Above Hull / Atom
0.197 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
4.01 g/cm3

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

Decomposes To
Ca3Fe2O7 + RhO2 + O2
Band Gap
1.724 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
R32 [155]
Hall
P 3* 2
Point Group
32
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 74.0
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 293.2
LaAlO3 (mp-2920) <1 1 1> <1 0 1> 122.6
AlN (mp-661) <0 0 1> <1 1 0> 169.3
AlN (mp-661) <1 1 1> <1 1 0> 169.3
GaN (mp-804) <0 0 1> <0 0 1> 222.0
GaN (mp-804) <1 0 0> <1 1 0> 169.3
GaN (mp-804) <1 1 0> <1 0 0> 293.2
GaAs (mp-2534) <1 1 1> <0 0 1> 222.0
KCl (mp-23193) <1 1 1> <0 0 1> 74.0
KCl (mp-23193) <1 1 0> <1 0 0> 293.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 222.0
DyScO3 (mp-31120) <1 0 0> <1 1 1> 184.7
KTaO3 (mp-3614) <1 0 0> <1 0 1> 245.2
CdS (mp-672) <0 0 1> <0 0 1> 296.0
TePb (mp-19717) <1 1 0> <0 0 1> 296.0
Te2W (mp-22693) <0 0 1> <1 0 1> 245.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 296.0
TePb (mp-19717) <1 1 1> <0 0 1> 74.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 222.0
BN (mp-984) <1 0 1> <0 0 1> 222.0
Al (mp-134) <1 0 0> <1 0 1> 245.2
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 293.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 222.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 293.2
CdTe (mp-406) <1 1 1> <0 0 1> 74.0
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 293.2
CdTe (mp-406) <1 0 0> <0 0 1> 222.0
SiC (mp-7631) <0 0 1> <0 0 1> 74.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 222.0
MgO (mp-1265) <1 1 1> <0 0 1> 222.0
GdScO3 (mp-5690) <1 0 0> <1 1 1> 184.7
Mg (mp-153) <1 1 0> <1 0 0> 293.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 293.2
Mg (mp-153) <1 0 0> <1 1 1> 184.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 293.2
GaP (mp-2490) <1 1 1> <0 0 1> 222.0
InSb (mp-20012) <1 0 0> <0 0 1> 222.0
LaF3 (mp-905) <1 0 1> <1 0 0> 293.2
TbScO3 (mp-31119) <1 0 0> <1 1 1> 184.7
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 184.7
InSb (mp-20012) <1 1 1> <0 0 1> 74.0
SiC (mp-11714) <0 0 1> <0 0 1> 74.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 296.0
WS2 (mp-224) <0 0 1> <0 0 1> 222.0
C (mp-48) <1 0 1> <0 0 1> 296.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 296.0
NaCl (mp-22862) <1 1 1> <0 0 1> 222.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 293.2
ZrO2 (mp-2858) <1 0 0> <1 1 0> 169.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca3CoRhO6 (mvc-16479) 0.5953 0.012 4
Ca2FeRhO6 (mvc-14247) 0.6045 0.105 4
Ca5Sc2(CoO6)2 (mvc-13126) 0.6104 0.038 4
Ca3Co2(RhO6)2 (mvc-14984) 0.3736 0.188 4
K3NaFeCl6 (mp-23125) 0.6187 0.016 4
TlGeI3 (mp-29288) 0.6273 0.014 3
NbTe5Pd (mp-28616) 0.5402 0.000 3
Ge3Mo5C (mp-18021) 0.6147 0.065 3
TlGeBr3 (mp-998746) 0.6173 0.000 3
Li4H6Ru (mp-642847) 0.6086 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
32
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Ca_sv Fe_pv Rh_pv O
Final Energy/Atom
-6.1427 eV
Corrected Energy
-130.6043 eV
-130.6043 eV = -116.7108 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 5.4660 eV (MP Advanced Correction)

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)