material

Zn3Rh

ID:

mp-980200

DOI:

10.17188/1316252


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
-0.314 eV

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

Energy Above Hull / Atom
0.015 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
8.78 g/cm3

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

Decomposes To
Zn3Rh
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.011 77.1
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.025 215.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.025 124.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.028 124.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.029 96.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.031 167.9
Si (mp-149) <1 0 0> <1 0 0> 0.034 120.0
Si (mp-149) <1 1 0> <1 0 0> 0.035 167.9
Cu (mp-30) <1 1 1> <1 1 0> 0.035 249.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.036 120.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.037 191.9
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.037 332.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.039 215.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.042 215.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.043 191.9
InAs (mp-20305) <1 1 1> <1 1 0> 0.043 332.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.046 191.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.048 124.7
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.049 146.6
KCl (mp-23193) <1 0 0> <1 0 1> 0.050 246.1
Ag (mp-124) <1 0 0> <1 1 1> 0.051 293.1
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.054 146.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.062 191.9
Al (mp-134) <1 0 0> <1 0 1> 0.063 246.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.064 215.9
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.065 342.0
C (mp-48) <0 0 1> <1 0 1> 0.066 175.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.067 166.2
AlN (mp-661) <0 0 1> <0 0 1> 0.070 25.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.070 179.9
BN (mp-984) <0 0 1> <0 0 1> 0.072 102.8
Te2W (mp-22693) <0 0 1> <1 0 1> 0.080 175.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.083 179.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.084 77.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.085 166.2
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.089 249.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.090 191.9
Au (mp-81) <1 0 0> <1 1 1> 0.094 293.1
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.098 246.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.102 120.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.102 179.9
Mg (mp-153) <1 0 1> <0 0 1> 0.102 282.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.103 143.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.103 179.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.104 77.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.105 311.9
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.108 140.6
Mg (mp-153) <1 1 1> <1 0 0> 0.108 120.0
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.110 140.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.111 25.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
191 103 87 -0 -0 0
103 191 87 -0 -0 0
87 87 213 0 0 0
-0 -0 0 35 0 0
-0 -0 0 0 35 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
7.9 -3.4 -1.8 0 0 0
-3.4 7.9 -1.8 0 0 0
-1.8 -1.8 6.2 0 0 0
0 0 0 28.4 0 0
0 0 0 0 28.4 0
0 0 0 0 0 22.7
Shear Modulus GV
44 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.35

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
-3.1055 eV
Corrected Energy
-24.8441 eV
-24.8441 eV = -24.8441 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)