material

ZrRe2

ID:

mp-12109

DOI:

10.17188/1188586


Tags: Rhenium zirconium (2/1)

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
-0.362 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
14.50 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
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%)

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]
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.005 171.0
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.007 239.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.008 317.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.012 138.5
CdS (mp-672) <1 0 0> <1 0 0> 0.015 230.8
Cu (mp-30) <1 1 1> <0 0 1> 0.030 293.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.032 171.0
GaN (mp-804) <0 0 1> <0 0 1> 0.036 171.0
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.053 323.2
C (mp-48) <0 0 1> <1 0 0> 0.070 184.7
BN (mp-984) <1 0 1> <0 0 1> 0.070 219.9
CdS (mp-672) <0 0 1> <0 0 1> 0.075 293.2
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.092 250.8
SiC (mp-7631) <1 1 0> <0 0 1> 0.111 244.3
SiC (mp-8062) <1 1 0> <1 0 0> 0.117 323.2
Ge (mp-32) <1 1 1> <0 0 1> 0.125 171.0
BN (mp-984) <0 0 1> <0 0 1> 0.131 171.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.132 219.9
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.137 313.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.139 293.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.140 366.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.149 342.1
Ni (mp-23) <1 0 0> <1 0 0> 0.154 184.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.155 97.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.158 138.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.160 230.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.180 230.8
Mg (mp-153) <1 0 0> <1 0 0> 0.185 184.7
Cu (mp-30) <1 1 0> <1 0 1> 0.186 261.2
GaN (mp-804) <1 1 0> <0 0 1> 0.187 146.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.189 230.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.195 293.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.207 230.8
ZnO (mp-2133) <1 1 1> <1 1 1> 0.211 250.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.212 230.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.215 48.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.236 268.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.263 171.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.269 230.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.271 195.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.280 159.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.282 293.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.282 293.2
Mg (mp-153) <1 1 0> <0 0 1> 0.284 146.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.286 293.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.287 219.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.301 138.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.309 293.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.319 317.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.327 159.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
337 226 190 0 0 0
226 337 190 0 0 0
190 190 376 0 0 -0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 -0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
5.9 -3.2 -1.4 0 0 0
-3.2 5.9 -1.4 0 0 0
-1.4 -1.4 4.1 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 18.1
Shear Modulus GV
67 GPa
Bulk Modulus KV
251 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
251 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
251 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Re_pv
Final Energy/Atom
-11.5071 eV
Corrected Energy
-138.0847 eV
-138.0847 eV = -138.0847 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 650209

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)