material

ReSi

ID:

mp-7948

DOI:

10.17188/1307856


Tags: Rhenium silicide (1/1) High pressure experimental phase

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
-0.301 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
12.83 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 160.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 120.0
Ag (mp-124) <1 1 0> <1 1 0> 0.000 98.0
Ag (mp-124) <1 1 1> <1 1 1> 0.000 120.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.004 293.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.004 207.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.012 261.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.017 115.5
C (mp-66) <1 0 0> <1 0 0> 0.017 115.5
Au (mp-81) <1 1 0> <1 1 0> 0.028 98.0
Au (mp-81) <1 1 1> <1 1 1> 0.029 120.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.032 277.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.037 207.8
GaN (mp-804) <1 1 0> <1 1 0> 0.044 261.2
C (mp-48) <0 0 1> <1 0 0> 0.052 184.7
AlN (mp-661) <0 0 1> <1 1 1> 0.059 160.0
Te2W (mp-22693) <1 1 1> <1 1 0> 0.063 228.6
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.076 261.2
CdS (mp-672) <1 1 1> <1 0 0> 0.083 207.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.084 230.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.092 277.1
Cu (mp-30) <1 1 1> <1 1 1> 0.099 160.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.103 184.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.119 115.5
Ni (mp-23) <1 1 1> <1 1 1> 0.133 280.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.141 161.6
TiO2 (mp-390) <1 1 0> <1 1 0> 0.144 261.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.162 130.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.170 130.6
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.175 160.0
KCl (mp-23193) <1 1 1> <1 1 1> 0.189 280.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.198 207.8
WS2 (mp-224) <1 0 1> <1 1 0> 0.201 228.6
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.243 280.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.249 326.5
Mg (mp-153) <0 0 1> <1 1 0> 0.255 130.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.261 115.5
C (mp-66) <1 1 0> <1 1 0> 0.262 195.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.268 230.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.271 277.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.280 160.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.286 130.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.289 207.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.289 293.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.292 120.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.294 160.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.301 160.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.306 207.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.308 230.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.323 346.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
310 215 215 0 0 0
215 310 215 0 0 0
215 215 310 0 0 0
0 0 0 146 0 0
0 0 0 0 146 0
0 0 0 0 0 146
Compliance Tensor Sij (10-12Pa-1)
7.5 -3.1 -3.1 0 0 0
-3.1 7.5 -3.1 0 0 0
-3.1 -3.1 7.5 0 0 0
0 0 0 6.8 0 0
0 0 0 0 6.8 0
0 0 0 0 0 6.8
Shear Modulus GV
107 GPa
Bulk Modulus KV
246 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
246 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
246 GPa
Elastic Anisotropy
1.68
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
FeGe (mp-21255) 0.0863 0.029 2
CrGe (mp-20861) 0.0925 0.091 2
MnSi (mp-1078466) 0.0745 0.000 2
MnSi (mp-1431) 0.0797 0.000 2
SiTc (mp-1079910) 0.0316 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: Si Re_pv
Final Energy/Atom
-9.2360 eV
Corrected Energy
-73.8884 eV
-73.8884 eV = -73.8884 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 650102
  • 26616
  • 650109
Submitted by
User remarks:
  • Rhenium silicide (1/1)
  • High pressure experimental phase

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)