material

Re2NiO8

ID:

mp-32311

DOI:

10.17188/1206140


Tags: Nickel bis(rhenate(VII))

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
AFM
Formation Energy / Atom
-1.998 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
4.88 g/cm3

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

Decomposes To
Stable
Band Gap
3.971 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
P3 [147]
Hall
-P 3
Point Group
3
Crystal System
trigonal

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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 114.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 114.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 200.6
BN (mp-984) <0 0 1> <0 0 1> 0.001 114.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 200.6
InSb (mp-20012) <1 0 0> <1 1 0> 0.001 132.4
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.001 267.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.002 229.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.002 257.9
CdTe (mp-406) <1 0 0> <1 1 0> 0.002 132.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.003 257.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.003 28.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.003 28.7
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.003 238.9
Mg (mp-153) <0 0 1> <0 0 1> 0.004 114.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.005 200.6
AlN (mp-661) <0 0 1> <1 0 1> 0.006 238.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.007 267.6
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.007 331.0
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.008 229.2
Ni (mp-23) <1 0 0> <1 1 0> 0.008 198.6
CdS (mp-672) <0 0 1> <0 0 1> 0.011 200.6
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.011 95.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.012 76.4
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.014 95.5
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.014 95.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.014 28.7
Ni (mp-23) <1 1 1> <0 0 1> 0.015 86.0
WS2 (mp-224) <1 1 1> <1 0 1> 0.015 238.9
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.016 288.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.018 114.6
AlN (mp-661) <1 1 0> <1 1 1> 0.018 216.4
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.018 286.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.019 200.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.019 331.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.020 305.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.020 331.0
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.022 198.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.024 200.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.026 229.2
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.026 198.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.027 305.8
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.028 95.5
AlN (mp-661) <1 0 0> <1 1 1> 0.028 216.4
GaN (mp-804) <1 0 0> <1 0 1> 0.029 334.4
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.030 152.9
TePb (mp-19717) <1 1 0> <1 0 0> 0.031 305.8
Si (mp-149) <1 1 1> <1 0 0> 0.032 152.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.032 191.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.034 152.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
68 17 4 2 1 0
17 68 4 -2 -1 0
4 4 9 0 0 0
2 -2 0 10 0 -1
1 -1 0 0 10 2
0 0 0 -1 2 25
Compliance Tensor Sij (10-12Pa-1)
16.2 -3.9 -6 -4.9 -1.1 0
-3.9 16.2 -6 4.9 1.1 0
-6 -6 121 0 0 0
-4.9 4.9 0 105.9 0 2.3
-1.1 1.1 0 0 105.9 -9.7
0 0 0 2.3 -9.7 40.2
Shear Modulus GV
17 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
4.73
Poisson's Ratio
0.15

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn(ReO4)2 (mp-627380) 0.1497 0.000 3
Co(ReO4)2 (mp-31516) 0.1131 0.000 3
Mn(ReO4)2 (mp-31907) 0.1891 0.001 3
Zr(MoO4)2 (mp-510456) 0.1534 0.000 3
Zn(ReO4)2 (mp-10326) 0.0444 0.000 3
ZrP2(HO3)2 (mp-24030) 0.3691 0.000 4
ZnB2(CN)8 (mp-569303) 0.6191 0.434 4
ZrP2(HO3)2 (mp-643013) 0.4646 0.003 4
HgB2(CN)8 (mp-567699) 0.6214 0.511 4
KV2SbO8 (mp-19496) 0.5283 0.000 4
Cr3O8 (mp-782705) 0.7382 0.115 2
Cr3O8 (mp-557959) 0.4634 0.048 2
FeH4S2NO8 (mp-703668) 0.6264 0.000 5
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Re_pv Ni_pv O
Final Energy/Atom
-7.6775 eV
Corrected Energy
-369.9584 eV
Uncorrected energy = -337.8104 eV Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV Corrected energy = -369.9584 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51016
Submitted by
User remarks:
  • Nickel bis(rhenate(VII))

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)