material

CaZrRh2

ID:

mp-861662

DOI:

10.17188/1309254


Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.568 eV

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

Energy Above Hull / Atom
0.029 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
Zr3Rh5 + Ca2Rh + Ca
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

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%)

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 1> <1 1 1> 0.001 232.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.007 126.5
Si (mp-149) <1 1 0> <1 1 0> 0.009 126.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.012 223.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.016 189.7
Cu (mp-30) <1 0 0> <1 0 0> 0.023 223.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.023 189.7
BN (mp-984) <0 0 1> <1 1 1> 0.027 309.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.045 178.8
InP (mp-20351) <1 0 0> <1 0 0> 0.050 178.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.052 232.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.056 309.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.057 77.4
Ni (mp-23) <1 0 0> <1 0 0> 0.065 223.5
Ni (mp-23) <1 1 0> <1 1 0> 0.067 189.7
Ge (mp-32) <1 1 1> <1 1 1> 0.071 232.3
Ge (mp-32) <1 1 0> <1 1 0> 0.072 189.7
WS2 (mp-224) <1 1 1> <1 1 0> 0.080 316.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.093 252.9
Mg (mp-153) <0 0 1> <1 1 0> 0.098 316.1
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.113 316.1
WS2 (mp-224) <0 0 1> <1 1 0> 0.113 316.1
GaTe (mp-542812) <1 0 0> <1 1 0> 0.114 316.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.133 89.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.141 126.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.147 223.5
GaAs (mp-2534) <1 1 1> <1 1 1> 0.151 232.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.151 189.7
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.154 309.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.161 44.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.169 313.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.186 316.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.193 189.7
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.193 252.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.194 189.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.195 223.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.196 77.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.196 63.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.197 44.7
ZnO (mp-2133) <0 0 1> <1 1 0> 0.211 189.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.215 232.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.215 189.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.227 77.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.228 63.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.229 44.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.230 126.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.232 223.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.239 77.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.250 313.0
Mg (mp-153) <1 0 0> <1 1 0> 0.253 252.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 92 92 -0 -0 0
92 176 92 0 -0 0
92 92 176 0 -0 0
-0 0 0 39 0 -0
-0 -0 -0 0 39 -0
0 0 0 -0 -0 39
Compliance Tensor Sij (10-12Pa-1)
8.9 -3 -3 0 0 0
-3 8.9 -3 0 0 0
-3 -3 8.9 0 0 0
0 0 0 25.5 0 0
0 0 0 0 25.5 0
0 0 0 0 0 25.5
Shear Modulus GV
40 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2CoW (mp-631696) 0.0000 1.039 3
MgTiRh2 (mp-864919) 0.0000 0.000 3
MnSiRh2 (mp-865015) 0.0000 0.000 3
Er2OsPd (mp-867213) 0.0000 0.000 3
LiAlNi2 (mp-867812) 0.0000 0.003 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
ScCu3 (mp-973100) 0.0000 0.040 2
Mn3Al (mp-973149) 0.0000 0.076 2
TmTa3 (mp-981251) 0.0000 0.351 2
Ti3Os (mp-865899) 0.0000 0.013 2
TiCu (mp-991438) 0.0000 0.084 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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: Ca_sv Zr_sv Rh_pv
Final Energy/Atom
-6.8893 eV
Corrected Energy
-27.5573 eV
-27.5573 eV = -27.5573 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)