material

HfRe2
ID:

mp-1689
DOI:

10.17188/1192223

Tags: High pressure experimental phase Hafnium rhenium (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
FM
Formation Energy / Atom
-0.400 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
17.50 g/cm3

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

Decomposes To
Stable
Band Gap
0.026 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
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 290.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.020 290.1
CdS (mp-672) <0 0 1> <0 0 1> 0.022 290.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.044 169.2
Mg (mp-153) <1 1 0> <0 0 1> 0.047 145.0
GaN (mp-804) <0 0 1> <0 0 1> 0.055 169.2
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.074 310.1
Cu (mp-30) <1 1 0> <1 0 1> 0.091 258.4
CdS (mp-672) <1 0 0> <1 0 0> 0.108 228.4
C (mp-66) <1 1 1> <0 0 1> 0.108 290.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.124 237.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.139 48.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.139 290.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.162 169.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.164 169.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.169 137.1
Ni (mp-23) <1 1 0> <1 1 0> 0.171 158.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.180 290.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.199 228.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.216 228.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.223 137.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.230 91.4
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.250 248.2
GaN (mp-804) <1 1 0> <0 0 1> 0.251 145.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.252 169.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.269 314.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.280 228.4
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.286 319.8
SiC (mp-7631) <1 1 0> <0 0 1> 0.298 241.7
BN (mp-984) <1 1 1> <1 0 0> 0.307 137.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.321 182.7
Mg (mp-153) <0 0 1> <0 0 1> 0.332 169.2
Ni (mp-23) <1 0 0> <1 0 0> 0.357 182.7
Cu (mp-30) <1 1 1> <0 0 1> 0.368 290.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.376 169.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.384 193.4
C (mp-48) <1 1 1> <1 0 0> 0.388 137.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.393 137.1
GaN (mp-804) <1 0 0> <1 0 0> 0.416 137.1
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.473 362.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.478 319.8
BN (mp-984) <1 0 1> <0 0 1> 0.485 217.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.507 228.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.517 72.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.520 314.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.523 217.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.548 319.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.564 48.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.606 217.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.608 228.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
359 232 194 0 0 0
232 359 194 0 0 0
194 194 402 0 0 0
0 0 0 74 0 0
0 0 0 0 74 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
5.2 -2.7 -1.2 0 0 0
-2.7 5.2 -1.2 0 0 0
-1.2 -1.2 3.6 0 0 0
0 0 0 13.5 0 0
0 0 0 0 13.5 0
0 0 0 0 0 15.7
Shear Modulus GV
76 GPa
Bulk Modulus KV
262 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
262 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
262 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrZnNi4 (mp-11533) 0.1882 0.000 3
NdMgNi4 (mp-11194) 0.1841 0.000 3
Zr2Fe3Ge (mp-21040) 0.0961 0.000 3
Zr2Fe3Si (mp-16336) 0.1240 0.000 3
CeCdNi4 (mp-12006) 0.1882 0.000 3
TaMn2 (mp-12678) 0.0343 0.000 2
ScMn2 (mp-2039) 0.0383 0.000 2
ZrRe2 (mp-12109) 0.0179 0.000 2
Mn2Nb (mp-12659) 0.0218 0.000 2
TiMn2 (mp-1949) 0.0391 0.000 2
Co (mp-1072089) 0.1888 0.207 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Re_pv
Final Energy/Atom
-12.0140 eV
Corrected Energy
-144.1680 eV
-144.1680 eV = -144.1680 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 638810
  • 150734
  • 638807
  • 150512
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium rhenium (1/2)

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)