material

Re3Pt
ID:

mp-862589
DOI:

10.17188/1309474

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
-0.234 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
20.81 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

Electronic Structure

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 189.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.052 108.4
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.056 223.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.063 108.4
C (mp-48) <1 0 1> <1 1 0> 0.066 258.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.079 124.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.088 54.2
TePb (mp-19717) <1 0 0> <1 0 1> 0.091 257.3
GaN (mp-804) <1 1 0> <1 0 1> 0.095 147.0
GaN (mp-804) <0 0 1> <0 0 1> 0.127 27.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.131 198.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.143 173.8
AlN (mp-661) <1 1 1> <1 1 1> 0.149 254.1
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.163 273.1
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.187 301.0
Ag (mp-124) <1 0 0> <1 0 1> 0.188 257.3
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.190 257.3
CdS (mp-672) <0 0 1> <0 0 1> 0.200 108.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.226 325.3
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.257 183.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.280 152.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.302 173.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.302 189.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.312 108.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.325 325.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.346 248.2
SiC (mp-7631) <1 0 1> <1 0 1> 0.347 330.8
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.372 215.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.396 173.8
Au (mp-81) <1 0 0> <1 0 1> 0.408 257.3
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.437 258.0
AlN (mp-661) <0 0 1> <0 0 1> 0.474 108.4
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.476 173.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.478 81.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.480 352.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.494 173.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.510 244.0
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.523 257.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.524 189.7
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.544 258.0
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.555 257.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.558 108.4
Mg (mp-153) <1 1 0> <1 0 1> 0.569 147.0
GaN (mp-804) <1 1 1> <1 0 0> 0.582 124.1
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.584 330.8
GaP (mp-2490) <1 1 0> <1 0 0> 0.600 173.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.621 173.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.647 54.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.740 124.1
WS2 (mp-224) <1 0 1> <0 0 1> 0.741 325.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
566 188 179 0 0 0
188 566 179 0 0 0
179 179 703 0 0 0
0 0 0 198 0 0
0 0 0 0 198 0
0 0 0 0 0 189
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.6 -0.4 0 0 0
-0.6 2.1 -0.4 0 0 0
-0.4 -0.4 1.6 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5.3
Shear Modulus GV
203 GPa
Bulk Modulus KV
325 GPa
Shear Modulus GR
201 GPa
Bulk Modulus KR
323 GPa
Shear Modulus GVRH
202 GPa
Bulk Modulus KVRH
324 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.3771 0.028 4
CrFeCoNi (mp-1012640) 0.2265 0.118 4
CrFeCoNi (mp-1096923) 0.3661 0.193 4
RbAc3 (mp-975195) 0.0420 0.395 2
Ni3Sn (mp-20112) 0.0389 0.000 2
Tc3Pd (mp-861610) 0.0506 0.000 2
Re3Pd (mp-862586) 0.0347 0.000 2
Tc3Pt (mp-867281) 0.0262 0.000 2
K (mp-972981) 0.2701 0.008 1
Y (mp-1059189) 0.2608 0.003 1
Er (mp-99) 0.2783 0.010 1
Ho (mp-144) 0.2783 0.014 1
Tm (mp-143) 0.2796 0.003 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: Re_pv Pt
Final Energy/Atom
-11.0856 eV
Corrected Energy
-88.6849 eV
-88.6849 eV = -88.6849 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)