material

ZrRh
ID:

mp-2808
DOI:

10.17188/1202202

Tags: Rhodium zirconium (1/1) - HT

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
-0.731 eV

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

Energy Above Hull / Atom
0.070 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
8.91 g/cm3

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

Decomposes To
ZrRh
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]
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 54.7
Ni (mp-23) <1 0 0> <1 0 0> 0.000 98.5
Ni (mp-23) <1 1 0> <1 1 0> 0.000 139.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 273.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.003 123.8
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.003 87.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.003 132.6
InP (mp-20351) <1 0 0> <1 0 0> 0.004 142.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.004 76.6
InP (mp-20351) <1 1 1> <1 1 1> 0.004 246.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.005 76.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.005 196.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.005 273.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.009 87.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.014 75.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.016 43.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.017 61.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.017 75.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.021 46.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.022 56.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.027 43.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.029 61.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.029 75.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.032 61.9
LiF (mp-1138) <1 1 1> <1 0 0> 0.033 229.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.034 262.6
Au (mp-81) <1 0 0> <1 0 0> 0.034 87.5
Al (mp-134) <1 1 0> <1 1 0> 0.035 46.4
GaP (mp-2490) <1 1 1> <1 0 0> 0.037 262.6
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.037 207.9
TiO2 (mp-390) <1 1 0> <1 0 0> 0.040 262.6
AlN (mp-661) <0 0 1> <1 1 1> 0.042 75.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.045 153.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.045 21.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.046 43.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.048 240.7
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.054 262.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.054 46.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.055 56.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.066 54.7
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.069 263.0
GaN (mp-804) <1 0 1> <1 0 0> 0.071 76.6
AlN (mp-661) <1 0 0> <1 0 0> 0.072 142.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.075 240.7
SiC (mp-7631) <1 1 1> <1 1 0> 0.079 247.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.083 46.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.098 46.4
TiO2 (mp-390) <1 0 0> <1 1 0> 0.104 185.7
CdS (mp-672) <1 0 1> <1 1 1> 0.114 227.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.115 46.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
170 162 162 0 0 0
162 170 162 0 0 0
162 162 170 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
77.3 -37.7 -37.7 0 0 0
-37.7 77.3 -37.7 0 0 0
-37.7 -37.7 77.3 0 0 0
0 0 0 23.7 0 0
0 0 0 0 23.7 0
0 0 0 0 0 23.7
Shear Modulus GV
27 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
9.39
Poisson's Ratio
0.45

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.028 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.025 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
CeAg (mp-2756) 0.0000 0.028 2
GdIn (mp-21005) 0.0000 0.000 2
CaPd (mp-213) 0.0000 0.000 2
BeCu (mp-2323) 0.0000 0.012 2
PuBi (mp-1002230) 0.0000 0.015 2
LiMnPd2 (mp-861629) 0.0000 0.000 3
DyMgTl2 (mp-866007) 0.0000 0.000 3
V2CuBr (mp-631442) 0.0000 0.981 3
MgZnPd2 (mp-864923) 0.0000 0.000 3
YDyRh2 (mp-979917) 0.0000 0.009 3
Kr (mp-974400) 0.0000 0.002 1
Ge (mp-998883) 0.0000 0.346 1
Ni (mp-1008728) 0.0000 0.097 1
Si (mp-1014212) 0.0000 0.541 1
Cu (mp-998890) 0.0000 0.034 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
20
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Rh_pv
Final Energy/Atom
-8.6800 eV
Corrected Energy
-17.3600 eV
-17.3600 eV = -17.3600 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105980
  • 105981
Submitted by

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)