material

ZrRh
ID:

mp-567181
DOI:

10.17188/1273743

Tags: High pressure experimental phase Zirconium rhodium (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
-0.795 eV

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

Energy Above Hull / Atom
0.008 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
8.72 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.003 220.2
SiC (mp-8062) <1 0 0> <0 1 0> 0.036 134.4
ZnO (mp-2133) <1 1 1> <1 0 1> 0.057 220.2
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.074 283.7
CdS (mp-672) <1 1 0> <0 1 0> 0.081 149.3
MgO (mp-1265) <1 0 0> <0 1 0> 0.083 253.9
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.086 110.1
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.089 179.2
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.106 224.0
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.111 298.7
CdS (mp-672) <1 1 1> <1 0 0> 0.128 261.9
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.130 343.5
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.131 283.7
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.135 194.1
LiF (mp-1138) <1 0 0> <0 1 0> 0.141 313.6
InAs (mp-20305) <1 1 0> <0 1 0> 0.142 268.8
Ge (mp-32) <1 1 0> <0 1 0> 0.151 328.5
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.156 268.8
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.157 238.9
GaAs (mp-2534) <1 1 0> <0 1 0> 0.158 328.5
PbS (mp-21276) <1 0 0> <0 1 0> 0.160 179.2
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.167 224.0
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.168 220.2
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.182 328.5
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.186 119.5
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.192 110.1
InAs (mp-20305) <1 1 1> <0 1 0> 0.192 328.5
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.199 206.1
SiC (mp-11714) <0 0 1> <0 1 0> 0.200 164.3
SiC (mp-8062) <1 1 0> <0 1 0> 0.203 134.4
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.204 224.0
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.206 164.3
BN (mp-984) <1 0 1> <0 1 0> 0.209 224.0
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.210 328.5
InP (mp-20351) <1 0 0> <0 1 0> 0.210 179.2
SiC (mp-7631) <0 0 1> <0 1 0> 0.212 164.3
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.212 220.2
MoS2 (mp-1434) <1 1 0> <0 1 0> 0.222 119.5
Mg (mp-153) <1 0 0> <0 1 0> 0.231 149.3
Cu (mp-30) <1 0 0> <0 1 1> 0.235 206.1
WS2 (mp-224) <1 1 0> <0 1 0> 0.243 238.9
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.245 134.4
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.245 134.4
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.246 209.1
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.249 220.2
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.252 283.7
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.264 238.9
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.278 104.5
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.289 220.2
CaCO3 (mp-3953) <1 1 0> <0 1 0> 0.296 149.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
225 135 147 0 0 0
135 224 114 0 0 0
147 114 217 0 0 0
0 0 0 41 0 0
0 0 0 0 68 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
9.5 -3.4 -4.7 0 0 0
-3.4 7.3 -1.6 0 0 0
-4.7 -1.6 8.6 0 0 0
0 0 0 24.3 0 0
0 0 0 0 14.6 0
0 0 0 0 0 12.8
Shear Modulus GV
56 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
161 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2PrO3 (mp-685712) 0.7079 0.217 3
Tb2Mg3Ni2 (mp-570272) 0.7452 0.000 3
ZrSb2 (mp-979) 0.7222 0.000 2
ZrIr (mp-568992) 0.1615 0.000 2
MgSi2 (mp-1073613) 0.6759 0.276 2
HfSb2 (mp-2180) 0.7405 0.000 2
Mg5Si6 (mp-1075363) 0.6947 0.211 2
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: Zr_sv Rh_pv
Final Energy/Atom
-8.7475 eV
Corrected Energy
-69.9802 eV
-69.9802 eV = -69.9802 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 163454
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium rhodium (1/1)

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)