material

ZrRh3

ID:

mp-229

DOI:

10.17188/1199065


Tags: Rhodium zirconium (3/1)

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
Unknown
Formation Energy / Atom
-0.685 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
10.59 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]
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 78.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.001 157.9
InP (mp-20351) <1 0 0> <1 0 0> 0.002 142.1
InP (mp-20351) <1 1 0> <1 1 0> 0.002 200.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.033 63.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.034 268.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.045 245.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.066 189.5
AlN (mp-661) <0 0 1> <1 1 1> 0.070 109.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.071 63.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.073 245.6
CdS (mp-672) <1 1 0> <1 1 0> 0.082 200.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.084 67.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.088 191.4
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.094 328.1
CdS (mp-672) <1 0 0> <1 1 0> 0.141 200.9
C (mp-66) <1 1 0> <1 1 0> 0.145 200.9
C (mp-66) <1 0 0> <1 0 0> 0.159 63.2
C (mp-48) <0 0 1> <1 1 1> 0.186 109.4
Cu (mp-30) <1 1 0> <1 1 0> 0.192 200.9
Te2W (mp-22693) <0 1 0> <1 1 0> 0.231 267.9
BN (mp-984) <1 0 1> <1 1 0> 0.234 178.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.239 63.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.243 15.8
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.245 357.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.246 142.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.252 109.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.261 200.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.263 44.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.272 109.4
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.307 54.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.312 63.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.326 236.8
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.332 134.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.359 134.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.363 78.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.363 156.3
GaN (mp-804) <0 0 1> <1 1 1> 0.372 27.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.382 252.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.388 31.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.389 205.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.399 89.3
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.411 164.1
BN (mp-984) <1 1 0> <1 0 0> 0.411 331.5
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.438 290.3
TiO2 (mp-390) <1 0 1> <1 1 0> 0.448 357.2
TiO2 (mp-390) <1 0 0> <1 1 1> 0.464 109.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.464 44.7
GaN (mp-804) <1 1 0> <1 1 0> 0.465 89.3
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.467 315.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
319 157 157 0 0 0
157 319 157 0 0 0
157 157 319 0 0 0
0 0 0 140 0 0
0 0 0 0 140 0
0 0 0 0 0 140
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.5 -1.5 0 0 0
-1.5 4.6 -1.5 0 0 0
-1.5 -1.5 4.6 0 0 0
0 0 0 7.1 0 0
0 0 0 0 7.1 0
0 0 0 0 0 7.1
Shear Modulus GV
116 GPa
Bulk Modulus KV
211 GPa
Shear Modulus GR
109 GPa
Bulk Modulus KR
211 GPa
Shear Modulus GVRH
113 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Rh_pv
Final Energy/Atom
-8.3340 eV
Corrected Energy
-33.3360 eV
-33.3360 eV = -33.3360 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105984
  • 105985
  • 650565
  • 650566
  • 650561
  • 650550

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)