material

ZrRh

ID:

mp-669917

DOI:

10.17188/1281732

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Rhodium zirconium (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.800 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
8.70 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
C (mp-48) <0 0 1> <1 0 0> 0.008 131.9
SiC (mp-11714) <1 1 0> <1 0 1> 0.013 163.3
SiC (mp-7631) <1 1 0> <1 0 1> 0.015 81.7
TiO2 (mp-390) <1 1 1> <0 0 1> 0.017 216.7
SiC (mp-11714) <1 0 1> <1 1 0> 0.022 129.1
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.024 329.9
TePb (mp-19717) <1 1 0> <1 0 1> 0.028 122.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.030 33.0
GaSe (mp-1943) <1 0 1> <0 1 0> 0.031 138.2
GaAs (mp-2534) <1 0 0> <0 1 1> 0.031 329.9
CdS (mp-672) <1 1 1> <0 0 1> 0.035 313.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.035 33.0
TePb (mp-19717) <1 1 1> <1 0 0> 0.039 296.9
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.040 163.3
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.041 258.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.042 230.9
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.051 163.3
SiC (mp-11714) <1 0 0> <0 1 0> 0.052 248.8
GaAs (mp-2534) <1 1 1> <1 1 0> 0.054 172.2
SiC (mp-7631) <1 1 1> <1 0 0> 0.062 164.9
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.064 172.2
Ge (mp-32) <1 1 1> <1 1 0> 0.069 172.2
Ge (mp-32) <1 0 0> <0 1 1> 0.075 329.9
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.080 98.6
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 0.094 122.5
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.104 197.9
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.104 138.2
Bi2Te3 (mp-34202) <1 0 0> <0 1 0> 0.115 138.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.120 164.9
AlN (mp-661) <1 1 0> <1 0 1> 0.139 81.7
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.144 138.2
GaN (mp-804) <0 0 1> <1 1 0> 0.145 172.2
BN (mp-984) <1 0 0> <0 1 0> 0.154 193.5
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.160 313.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.169 164.9
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.176 263.9
GaTe (mp-542812) <1 1 0> <0 0 1> 0.176 192.6
ZnO (mp-2133) <1 0 1> <0 1 0> 0.183 138.2
GaSe (mp-1943) <0 0 1> <1 0 1> 0.184 204.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.185 164.9
KCl (mp-23193) <1 0 0> <1 1 1> 0.192 246.6
ZnO (mp-2133) <1 1 0> <0 0 1> 0.200 120.4
SiC (mp-7631) <1 0 0> <1 0 1> 0.210 285.9
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.212 359.4
NaCl (mp-22862) <1 1 0> <0 1 1> 0.214 183.3
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.217 82.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.220 197.3
CdTe (mp-406) <1 1 0> <1 0 1> 0.228 122.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.229 192.6
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.242 301.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
227 133 136 0 0 0
133 176 122 0 0 0
136 122 242 0 0 0
0 0 0 64 0 0
0 0 0 0 48 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
8.8 -4.9 -2.4 0 0 0
-4.9 11.6 -3.1 0 0 0
-2.4 -3.1 7.1 0 0 0
0 0 0 15.7 0 0
0 0 0 0 21 0
0 0 0 0 0 20.1
Shear Modulus GV
49 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
154 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Rh_pv
Final Energy/Atom
-8.7495 eV
Corrected Energy
-69.9962 eV
-69.9962 eV = -69.9962 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105979

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)