material

Zn13Rh

ID:

mp-13447

DOI:

10.17188/1189590


Tags: Rhodium zinc (1/13)

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
-0.123 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
7.51 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
SiC (mp-7631) <1 0 0> <1 0 0> 0.001 235.1
GaSe (mp-1943) <1 0 1> <1 0 0> 0.015 274.3
InAs (mp-20305) <1 1 1> <1 0 1> 0.018 198.3
TiO2 (mp-390) <1 0 0> <1 0 1> 0.018 297.5
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.019 198.3
Al (mp-134) <1 1 1> <1 0 1> 0.021 198.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.021 198.3
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.022 198.3
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.024 227.2
C (mp-66) <1 1 1> <1 0 1> 0.025 198.3
CdS (mp-672) <0 0 1> <1 0 1> 0.026 198.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.029 250.5
KP(HO2)2 (mp-23959) <1 1 1> <1 0 0> 0.030 156.7
C (mp-48) <0 0 1> <1 0 0> 0.034 274.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.036 250.5
ZnO (mp-2133) <1 0 1> <0 1 0> 0.038 277.0
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.041 198.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 1> 0.043 198.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.046 156.7
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.047 274.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.049 235.1
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.049 332.4
ZnO (mp-2133) <0 0 1> <1 0 1> 0.050 198.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.061 195.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.062 250.5
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.065 198.3
Cu (mp-30) <1 1 0> <0 0 1> 0.074 167.0
CdSe (mp-2691) <1 1 1> <1 0 1> 0.077 198.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.080 167.0
MgO (mp-1265) <1 1 0> <0 1 0> 0.083 332.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.084 203.6
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.085 156.7
MgO (mp-1265) <1 1 1> <1 0 0> 0.085 156.7
BN (mp-984) <0 0 1> <1 0 0> 0.092 195.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.095 274.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.095 274.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.100 195.9
GaSb (mp-1156) <1 1 1> <1 0 1> 0.101 198.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.111 352.6
C (mp-66) <1 0 0> <1 0 -1> 0.112 254.2
Ag (mp-124) <1 0 0> <0 1 0> 0.115 221.6
Mg (mp-153) <0 0 1> <0 1 0> 0.118 277.0
GaSe (mp-1943) <1 0 0> <1 0 0> 0.118 274.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.121 313.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.122 274.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.125 117.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.125 195.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.126 274.3
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.127 271.4
GaN (mp-804) <0 0 1> <0 0 1> 0.129 250.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
146 67 63 0 -2 0
67 130 68 0 -2 0
63 68 125 0 15 0
0 0 0 44 0 -1
-2 -2 15 0 40 0
0 0 0 -1 0 54
Compliance Tensor Sij (10-12Pa-1)
9.8 -3.3 -3.3 0 1.5 0
-3.3 12.1 -5.2 0 2.4 0
-3.3 -5.2 13.2 0 -5.3 0
0 0 0 22.7 0 0.3
1.5 2.4 -5.3 0 27.2 0
0 0 0 0.3 0 18.6
Shear Modulus GV
41 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Zn Rh_pv
Final Energy/Atom
-1.8291 eV
Corrected Energy
-25.6080 eV
-25.6080 eV = -25.6080 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107575

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)