material

ZnRh

ID:

mp-6938

DOI:

10.17188/1284661


Tags: Rhodium zinc (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
Unknown
Formation Energy / Atom
-0.387 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
10.04 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Mg (mp-153) <1 0 0> <1 1 0> 0.001 116.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.002 119.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.002 206.8
GaN (mp-804) <1 1 0> <1 1 0> 0.003 116.9
Si (mp-149) <1 0 0> <1 0 0> 0.003 119.4
Si (mp-149) <1 1 1> <1 1 1> 0.004 206.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.006 266.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.009 246.8
Ge (mp-32) <1 0 0> <1 0 0> 0.017 165.3
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.022 246.8
Ni (mp-23) <1 1 0> <1 1 0> 0.022 52.0
TiO2 (mp-390) <1 1 1> <1 1 0> 0.023 324.7
Ni (mp-23) <1 1 1> <1 1 1> 0.023 63.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.029 39.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.029 192.9
C (mp-48) <0 0 1> <1 1 1> 0.029 15.9
C (mp-48) <1 1 1> <1 0 0> 0.035 101.0
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.036 270.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.042 211.2
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.046 272.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.048 246.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.050 220.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.054 91.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.062 82.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.064 73.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.066 246.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.066 285.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.069 103.9
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.078 194.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.081 142.9
AlN (mp-661) <1 1 0> <1 1 1> 0.083 190.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.087 82.7
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.089 321.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.089 156.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.093 116.9
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.095 350.7
AlN (mp-661) <0 0 1> <1 1 1> 0.095 111.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.108 111.3
Mg (mp-153) <1 1 0> <1 1 0> 0.110 116.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.116 293.9
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.117 174.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.121 174.5
TePb (mp-19717) <1 1 1> <1 1 1> 0.121 302.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.137 192.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.138 183.7
GaN (mp-804) <1 0 0> <1 1 0> 0.139 116.9
Al (mp-134) <1 0 0> <1 0 0> 0.142 82.7
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.143 254.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.151 18.4
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.154 119.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 144 144 0 0 0
144 233 144 0 0 0
144 144 233 0 0 0
0 0 0 99 0 0
0 0 0 0 99 0
0 0 0 0 0 99
Compliance Tensor Sij (10-12Pa-1)
8.1 -3.1 -3.1 0 0 0
-3.1 8.1 -3.1 0 0 0
-3.1 -3.1 8.1 0 0 0
0 0 0 10.1 0 0
0 0 0 0 10.1 0
0 0 0 0 0 10.1
Shear Modulus GV
77 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
173 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
173 GPa
Elastic Anisotropy
0.80
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zn Rh_pv
Final Energy/Atom
-4.6977 eV
Corrected Energy
-9.3955 eV
-9.3955 eV = -9.3955 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107574

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)