material

Zr2Rh

ID:

mp-571664

DOI:

10.17188/1276382


Tags: Rhodium zirconium (1/2)

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
-0.540 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
7.82 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.014 270.7
BN (mp-984) <0 0 1> <1 0 0> 0.014 148.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.015 342.6
C (mp-48) <1 0 0> <1 1 1> 0.015 135.3
AlN (mp-661) <0 0 1> <1 1 0> 0.019 314.4
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.022 299.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.024 342.6
LaF3 (mp-905) <1 0 0> <0 0 1> 0.025 214.1
GaN (mp-804) <0 0 1> <0 0 1> 0.035 214.1
Ni (mp-23) <1 1 1> <1 0 0> 0.036 148.2
C (mp-66) <1 1 0> <0 0 1> 0.039 342.6
C (mp-48) <0 0 1> <1 0 1> 0.045 169.9
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.046 314.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.047 42.8
Ni (mp-23) <1 1 0> <1 0 0> 0.053 259.4
Cu (mp-30) <1 0 0> <0 0 1> 0.054 171.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.061 171.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.078 342.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.086 214.1
Al (mp-134) <1 0 0> <0 0 1> 0.089 214.1
GaN (mp-804) <1 0 0> <1 0 1> 0.100 169.9
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.101 283.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.102 37.1
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.107 169.9
BN (mp-984) <1 0 1> <1 0 1> 0.110 339.8
AlN (mp-661) <1 0 1> <1 1 1> 0.111 270.7
Ag (mp-124) <1 0 0> <0 0 1> 0.111 85.6
CdTe (mp-406) <1 1 0> <1 0 0> 0.112 185.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.113 42.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.115 214.1
Ni (mp-23) <1 0 0> <1 1 0> 0.123 209.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.126 111.2
InSb (mp-20012) <1 1 0> <1 0 0> 0.127 185.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.128 214.1
MgO (mp-1265) <1 1 0> <1 0 0> 0.129 259.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.130 214.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.130 185.3
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.133 314.4
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.143 226.5
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.150 314.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.158 52.4
WS2 (mp-224) <1 0 1> <1 0 0> 0.158 185.3
C (mp-48) <1 0 1> <1 0 1> 0.162 339.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.165 214.1
GaAs (mp-2534) <1 1 0> <1 0 0> 0.166 185.3
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.169 222.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.169 209.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.169 209.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.176 214.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.177 111.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
155 93 93 -0 0 0
93 158 155 0 0 -0
93 155 158 0 0 -0
-0 0 0 15 -0 0
0 0 0 -0 6 -0
0 -0 -0 0 -0 6
Compliance Tensor Sij (10-12Pa-1)
10 -3 -3 0 0 0
-3 221 -216 0 0 0
-3 -216 221 0 0 0
0 0 0 66.5 0 0
0 0 0 0 177.5 0
0 0 0 0 0 177.5
Shear Modulus GV
14 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
13.34
Poisson's Ratio
0.47

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Rh_pv
Final Energy/Atom
-8.6894 eV
Corrected Energy
-52.1361 eV
-52.1361 eV = -52.1361 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 102807

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)