material

Zn3Rh

ID:

mp-865342

DOI:

10.17188/1310629


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
-0.329 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
8.80 g/cm3

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

Decomposes To
Stable
Band Gap
0.119 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ni (mp-23) <1 0 0> <0 0 1> 0.000 110.7
Ag (mp-124) <1 0 0> <0 0 1> 0.000 69.2
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.005 42.9
C (mp-48) <0 0 1> <0 0 1> 0.007 110.7
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.008 85.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.009 124.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.012 124.5
AlN (mp-661) <1 1 1> <1 1 0> 0.013 85.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.015 110.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.024 133.4
Au (mp-81) <1 0 0> <0 0 1> 0.024 69.2
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.027 166.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.029 27.7
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.034 333.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.039 166.0
GaN (mp-804) <1 0 1> <1 1 0> 0.040 171.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.042 124.5
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.043 42.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.046 276.7
Ni (mp-23) <1 1 0> <1 1 1> 0.053 225.4
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.055 200.1
SiC (mp-7631) <1 0 0> <0 0 1> 0.057 235.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.057 121.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.064 242.7
AlN (mp-661) <1 1 0> <1 0 0> 0.076 242.7
ZnO (mp-2133) <1 1 0> <1 1 1> 0.077 90.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.079 207.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.081 55.3
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.081 233.4
Mg (mp-153) <1 0 0> <0 0 1> 0.086 83.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.087 304.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.087 27.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.090 221.4
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.093 166.7
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.094 235.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.097 332.1
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.099 300.1
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.099 221.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.100 332.1
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.101 233.4
C (mp-48) <1 0 1> <1 0 0> 0.103 60.7
CdS (mp-672) <1 1 0> <0 0 1> 0.120 249.1
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.126 225.4
TiO2 (mp-390) <1 0 0> <0 0 1> 0.130 110.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.147 345.9
Mg (mp-153) <1 1 0> <1 1 0> 0.149 85.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.150 124.5
KCl (mp-23193) <1 1 0> <1 0 1> 0.150 233.4
Ge (mp-32) <1 1 0> <1 0 0> 0.151 333.7
AlN (mp-661) <0 0 1> <0 0 1> 0.154 152.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 136 91 0 0 0
136 165 91 -0 0 0
91 91 186 0 0 0
0 -0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 110
Compliance Tensor Sij (10-12Pa-1)
19.4 -14.7 -2.3 0 0 0
-14.7 19.4 -2.3 0 0 0
-2.3 -2.3 7.6 0 0 0
0 0 0 20.1 0 0
0 0 0 0 20.1 0
0 0 0 0 0 9.1
Shear Modulus GV
55 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
2.55
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zn Rh_pv
Final Energy/Atom
-3.1204 eV
Corrected Energy
-12.4814 eV
-12.4814 eV = -12.4814 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)