material

ReS2
ID:

mp-572758
DOI:

10.17188/1276430

Tags: Rhenium(IV) sulfide Rhenium sulfide (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
NM
Formation Energy / Atom
-1.011 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
6.73 g/cm3

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

Decomposes To
Stable
Band Gap
1.446 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 75459 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]
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.001 351.1
ZrO2 (mp-2858) <1 0 1> <1 -1 -1> 0.003 216.0
GaSb (mp-1156) <1 0 0> <0 1 0> 0.003 351.1
LiGaO2 (mp-5854) <1 1 1> <1 -1 0> 0.004 223.6
AlN (mp-661) <0 0 1> <1 -1 0> 0.005 223.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.008 321.5
CdSe (mp-2691) <1 0 0> <0 1 0> 0.008 351.1
Mg (mp-153) <1 0 0> <1 -1 0> 0.011 134.2
MgO (mp-1265) <1 0 0> <1 1 -1> 0.012 306.5
ZrO2 (mp-2858) <0 1 1> <1 -1 0> 0.013 313.0
Ag (mp-124) <1 1 0> <0 1 0> 0.015 263.3
LiAlO2 (mp-3427) <1 0 0> <1 -1 0> 0.017 134.2
KCl (mp-23193) <1 1 0> <0 1 0> 0.023 175.5
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.025 175.5
GaN (mp-804) <1 0 1> <1 0 0> 0.025 229.7
CdWO4 (mp-19387) <1 0 1> <1 1 -1> 0.028 306.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.029 233.7
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.029 307.2
C (mp-48) <0 0 1> <0 1 1> 0.033 185.7
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.033 233.7
Bi2Te3 (mp-34202) <0 0 1> <1 -1 0> 0.034 313.0
SiC (mp-11714) <1 0 0> <1 -1 0> 0.035 223.6
Bi2Se3 (mp-541837) <1 0 0> <1 0 -1> 0.037 248.4
Au (mp-81) <1 1 0> <0 1 0> 0.039 263.3
GdScO3 (mp-5690) <1 1 0> <0 1 -1> 0.039 260.4
CdS (mp-672) <1 1 1> <1 0 0> 0.044 321.5
Mg (mp-153) <1 0 1> <1 0 0> 0.044 229.7
C (mp-48) <1 0 1> <1 -1 -1> 0.046 162.0
AlN (mp-661) <1 0 1> <1 1 -1> 0.048 229.9
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.049 175.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.050 183.7
Ni (mp-23) <1 1 1> <1 0 -1> 0.050 347.8
TiO2 (mp-390) <1 0 0> <1 0 -1> 0.051 149.0
AlN (mp-661) <1 0 0> <0 1 0> 0.054 175.5
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.055 307.2
LiF (mp-1138) <1 0 0> <0 1 0> 0.055 219.4
KCl (mp-23193) <1 0 0> <0 1 -1> 0.057 208.3
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.064 351.1
LiAlO2 (mp-3427) <1 0 1> <1 -1 -1> 0.065 216.0
C (mp-48) <1 0 0> <1 -1 0> 0.069 134.2
Ag (mp-124) <1 1 1> <1 0 0> 0.069 321.5
CeO2 (mp-20194) <1 1 1> <1 -1 0> 0.073 313.0
InAs (mp-20305) <1 0 0> <0 1 0> 0.074 351.1
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.074 137.8
CeO2 (mp-20194) <1 1 0> <1 0 -1> 0.076 248.4
SiO2 (mp-6930) <0 0 1> <1 0 -1> 0.076 347.8
InAs (mp-20305) <1 1 0> <1 0 1> 0.077 266.6
Si (mp-149) <1 1 1> <1 -1 0> 0.077 313.0
AlN (mp-661) <1 1 1> <1 0 1> 0.079 199.9
ZnO (mp-2133) <1 0 0> <1 1 1> 0.080 189.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
2 5 2 0 -0 1
5 191 39 -2 -1 32
2 39 200 -2 0 6
0 -2 -2 71 12 -0
-0 -1 0 12 3 -0
1 32 6 -0 -0 6
Compliance Tensor Sij (10-12Pa-1)
663.4 31.6 -3.4 -43 244 -290.7
31.6 43.3 -1.7 -4.8 29.9 -232.7
-3.4 -1.7 5.2 1.1 -5.4 4.5
-43 -4.8 1.1 52.7 -228.6 33.3
244 29.9 -5.4 -228.6 1358.1 -200.9
-290.7 -232.7 4.5 33.3 -200.9 1444.6
Shear Modulus GV
39 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
182.51
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb3IrS8 (mp-675367) 0.5120 0.026 3
Nb3IrSe8 (mp-675066) 0.4053 0.011 3
TbGaI (mp-1025099) 0.6341 0.000 3
Li3BiS3 (mp-774336) 0.6618 0.104 3
YGaI (mp-571210) 0.5937 0.000 3
MoS2 (mvc-11780) 0.5478 0.268 2
TcS2 (mp-9481) 0.1337 0.000 2
Pu5Ir4 (mp-21674) 0.5947 0.763 2
InCl (mp-23276) 0.6211 0.000 2
ReSe2 (mp-541582) 0.1948 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 S
Final Energy/Atom
-7.4744 eV
Corrected Energy
-93.7173 eV
Uncorrected energy = -89.6933 eV Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV Corrected energy = -93.7173 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 650077
  • 75459
  • 81814
Submitted by
User remarks:
  • Rhenium sulfide (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)