material

ReN

ID:

mp-1009646

DOI:

10.17188/1326261


Tags: 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
Non-magnetic
Formation Energy / Atom
0.467 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.609 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
16.23 g/cm3

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

Decomposes To
ReN
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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
C (mp-48) <1 0 0> <0 0 1> 74.4
C (mp-48) <1 0 1> <1 1 1> 80.7
C (mp-48) <0 0 1> <0 0 1> 20.3
C (mp-48) <1 1 0> <1 0 0> 194.7
C (mp-48) <1 1 1> <1 0 0> 177.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 169.0
AlN (mp-661) <0 0 1> <0 0 1> 60.8
AlN (mp-661) <1 0 0> <1 1 0> 146.6
AlN (mp-661) <1 0 1> <1 0 1> 86.7
AlN (mp-661) <1 1 0> <1 1 0> 161.3
AlN (mp-661) <1 1 1> <1 0 0> 203.2
GaAs (mp-2534) <1 0 0> <0 0 1> 162.2
GaAs (mp-2534) <1 1 0> <0 0 1> 135.2
GaAs (mp-2534) <1 1 1> <0 0 1> 60.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 236.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 209.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 135.2
DyScO3 (mp-31120) <1 1 0> <1 1 0> 190.6
DyScO3 (mp-31120) <1 1 1> <1 0 1> 140.8
InAs (mp-20305) <1 1 0> <1 0 0> 110.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 162.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 169.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 27.0
InP (mp-20351) <1 1 0> <1 0 0> 50.8
InP (mp-20351) <1 1 1> <0 0 1> 60.8
Te2W (mp-22693) <0 1 0> <1 0 0> 211.7
Te2W (mp-22693) <1 0 0> <1 1 0> 293.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 161.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 128.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 135.5
CdWO4 (mp-19387) <1 1 0> <1 0 0> 160.9
TePb (mp-19717) <1 1 1> <1 0 0> 237.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 81.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 279.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 304.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 152.4
CeO2 (mp-20194) <1 1 0> <1 0 1> 43.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 209.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 110.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 87.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 84.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 177.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 143.9
SiO2 (mp-6930) <1 1 1> <0 0 1> 101.4
KCl (mp-23193) <1 0 0> <1 0 0> 330.2
KCl (mp-23193) <1 1 0> <1 0 1> 173.3
KCl (mp-23193) <1 1 1> <1 0 0> 143.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 127.0
DyScO3 (mp-31120) <0 1 1> <0 0 1> 54.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 135.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
609 221 264 0 0 -0
221 609 264 0 0 -0
264 264 654 0 0 -0
0 0 0 -43 0 0
0 0 0 0 -43 0
-0 -0 -0 0 0 194
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.5 -0.7 0 0 0
-0.5 2.1 -0.7 0 0 0
-0.7 -0.7 2.1 0 0 0
0 0 0 -23.4 0 0
0 0 0 0 -23.4 0
0 0 0 0 0 5.2
Shear Modulus GV
97 GPa
Bulk Modulus KV
374 GPa
Shear Modulus GR
-162 GPa
Bulk Modulus KR
373 GPa
Shear Modulus GVRH
-33 GPa
Bulk Modulus KVRH
374 GPa
Elastic Anisotropy
-7.98
Poisson's Ratio
0.54

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaNbSe2 (mp-7939) 0.7073 0.000 3
SiMo (mp-972845) 0.1821 0.143 2
IrN (mp-1009015) 0.2015 1.339 2
TcN (mp-998900) 0.2772 0.330 2
TcB (mp-1002188) 0.3165 0.103 2
ZrTe (mp-1539) 0.2971 0.000 2
N2 (mp-1061298) 0.6158 0.000 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 N
Final Energy/Atom
-9.7308 eV
Corrected Energy
-19.4615 eV
-19.4615 eV = -19.4615 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181299
Submitted by
User remarks:
  • High pressure experimental phase
  • Rhenium nitride - WC-type, unstable at NP

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)