material

ReF7
ID:

mp-643265
DOI:

10.17188/1280282

Tags: Rhenium(VII) fuoride

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
NM
Formation Energy / Atom
-2.422 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
4.66 g/cm3

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

Decomposes To
Stable
Band Gap
1.996 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

Topological data for ICSD ID 78311 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.001 171.9
GaP (mp-2490) <1 1 0> <0 0 1> 0.001 171.9
KP(HO2)2 (mp-23959) <0 0 1> <1 -1 -1> 0.002 228.5
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.002 145.3
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.002 122.8
MgO (mp-1265) <1 1 1> <1 1 -1> 0.002 249.1
Cu (mp-30) <1 1 0> <0 1 0> 0.002 239.9
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.002 55.8
C (mp-66) <1 0 0> <1 -1 -1> 0.003 114.2
BN (mp-984) <1 1 0> <0 0 1> 0.003 270.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.003 193.7
GaN (mp-804) <1 1 0> <1 0 0> 0.004 145.3
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.004 245.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.004 270.1
Ga2O3 (mp-886) <1 0 0> <1 -1 1> 0.004 291.6
GaTe (mp-542812) <1 0 0> <1 0 1> 0.005 223.4
LiNbO3 (mp-3731) <1 0 1> <1 -1 0> 0.005 156.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.005 319.2
TiO2 (mp-2657) <1 0 1> <1 -1 -1> 0.005 228.5
ZnO (mp-2133) <1 0 1> <1 0 -1> 0.005 158.1
TePb (mp-19717) <1 1 0> <1 0 0> 0.005 242.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.005 270.1
GaN (mp-804) <0 0 1> <0 0 1> 0.006 171.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.006 193.7
ZrO2 (mp-2858) <0 1 1> <1 0 -1> 0.006 158.1
LaF3 (mp-905) <0 0 1> <1 0 -1> 0.006 316.1
SiC (mp-7631) <0 0 1> <1 0 1> 0.006 167.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.006 270.1
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.006 242.1
AlN (mp-661) <0 0 1> <1 0 1> 0.006 167.5
Te2W (mp-22693) <0 1 1> <0 0 1> 0.006 294.6
SiC (mp-11714) <0 0 1> <1 0 1> 0.006 167.5
AlN (mp-661) <1 0 1> <0 0 1> 0.006 270.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.007 73.7
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.008 191.9
Cu (mp-30) <1 1 1> <0 1 -1> 0.008 158.8
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.008 48.4
MoS2 (mp-1434) <1 0 1> <0 1 1> 0.008 274.2
Au (mp-81) <1 1 1> <0 1 -1> 0.008 211.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.008 171.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.008 319.2
SiC (mp-11714) <1 0 1> <0 1 1> 0.008 164.5
Cu (mp-30) <1 0 0> <1 -1 1> 0.008 116.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.008 243.0
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.008 339.0
Si (mp-149) <1 1 0> <0 0 1> 0.009 171.9
Fe2O3 (mp-24972) <0 0 1> <0 1 -1> 0.009 158.8
Al (mp-134) <1 0 0> <1 -1 0> 0.009 209.0
Mg (mp-153) <1 1 0> <1 0 0> 0.009 145.3
BN (mp-984) <1 1 1> <0 1 0> 0.009 239.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
12 4 3 -0 0 0
4 11 4 1 0 0
3 4 12 -1 -0 -0
-0 1 -1 2 0 -0
0 0 -0 0 2 -0
0 0 -0 -0 -0 2
Compliance Tensor Sij (10-12Pa-1)
97.3 -26.6 -14.1 17.2 2 0.5
-26.6 114 -36.2 -71 -16.2 -23.3
-14.1 -36.2 103.4 66.6 8.5 22.6
17.2 -71 66.6 539.2 -0.9 36.2
2 -16.2 8.5 -0.9 610 38
0.5 -23.3 22.6 36.2 38 471.9
Shear Modulus GV
3 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
1.12
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2YF7 (mp-777744) 0.7122 0.003 3
K2TaF7 (mp-3975) 0.7498 0.000 3
Sr2ScF7 (mp-14926) 0.7150 0.007 3
CsReOF6 (mp-557451) 0.3144 0.000 4
VF5 (mp-764922) 0.6871 0.082 2
IF7 (mp-685049) 0.6738 0.047 2
UF5 (mp-1760) 0.6552 0.045 2
IF7 (mp-27988) 0.4037 0.000 2
PaCl5 (mp-27436) 0.6322 0.000 2
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: Re_pv F
Final Energy/Atom
-5.2206 eV
Corrected Energy
-89.9977 eV
Uncorrected energy = -83.5297 eV Composition-based energy adjustment (-0.462 eV/atom x 14.0 atoms) = -6.4680 eV Corrected energy = -89.9977 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 78311
Submitted by
User remarks:
  • Rhenium(VII) fuoride

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)