material

Re3Ni
ID:

mp-862604
DOI:

10.17188/1309479

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
-0.110 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
18.35 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]
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.004 145.3
AlN (mp-661) <0 0 1> <0 0 1> 0.017 25.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.017 178.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.018 76.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.019 306.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.030 76.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.041 123.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.051 76.5
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.054 214.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.059 25.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.103 190.2
InAs (mp-20305) <1 1 1> <1 1 0> 0.103 329.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.121 190.2
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.121 329.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.125 164.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.126 118.9
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.133 244.1
Si (mp-149) <1 0 0> <1 0 0> 0.135 118.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.141 164.7
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.166 244.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.169 164.7
BN (mp-984) <1 1 1> <1 1 0> 0.177 205.9
Al (mp-134) <1 0 0> <1 0 1> 0.179 244.1
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.185 214.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.187 95.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.198 76.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.203 123.5
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.204 139.5
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.214 127.5
KCl (mp-23193) <1 0 0> <1 0 1> 0.221 244.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.228 288.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.235 123.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.253 214.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.312 205.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.316 190.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.319 214.0
Cu (mp-30) <1 1 1> <1 1 0> 0.321 247.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.335 290.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.341 82.4
SiC (mp-7631) <1 0 1> <1 1 0> 0.356 288.2
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.357 139.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.362 178.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.363 261.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.378 123.5
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.397 348.7
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.417 145.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.428 190.2
Ag (mp-124) <1 0 0> <1 1 1> 0.447 290.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.448 166.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.462 164.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
571 220 178 0 0 0
220 571 178 0 0 0
178 178 642 0 0 0
0 0 0 153 0 0
0 0 0 0 153 0
0 0 0 0 0 175
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.7 -0.4 0 0 0
-0.7 2.1 -0.4 0 0 0
-0.4 -0.4 1.8 0 0 0
0 0 0 6.5 0 0
0 0 0 0 6.5 0
0 0 0 0 0 5.7
Shear Modulus GV
177 GPa
Bulk Modulus KV
326 GPa
Shear Modulus GR
173 GPa
Bulk Modulus KR
326 GPa
Shear Modulus GVRH
175 GPa
Bulk Modulus KVRH
326 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.2654 0.028 4
CrFeCoNi (mp-1012640) 0.1987 0.118 4
CrFeCoNi (mp-1096923) 0.4051 0.193 4
AsAu3 (mp-984353) 0.0022 0.151 2
LiMg2 (mp-973374) 0.0064 0.000 2
Ni3As (mp-976930) 0.0082 0.081 2
Mg2Sb (mp-1094541) 0.0077 0.261 2
Co (mp-987206) 0.0041 0.000 1
Co (mp-54) 0.0046 0.000 1
Tl (mp-82) 0.0079 0.003 1
Na (mp-10172) 0.0042 0.000 1
Cs (mp-11832) 0.0042 0.035 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 Ni_pv
Final Energy/Atom
-10.8879 eV
Corrected Energy
-87.1030 eV
-87.1030 eV = -87.1030 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)