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:
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

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


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ICSD IDs
  • 105980
  • 105981

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)