material

NaReO4
ID:

mp-5558
DOI:

10.17188/1268996

Tags: Sodium 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
NM
Formation Energy / Atom
-2.290 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
5.04 g/cm3

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

Decomposes To
Stable
Band Gap
3.611 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
I41/a [88]
Hall
I 4bw 1bw
Point Group
4/m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 52337 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
GaP (mp-2490) <1 0 0> <0 0 1> 0.000 30.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.001 30.4
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.001 144.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.001 273.3
Mg (mp-153) <1 1 0> <1 0 1> 0.005 144.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.005 151.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.007 60.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.007 151.8
Ag (mp-124) <1 1 0> <1 0 0> 0.010 195.9
CsI (mp-614603) <1 1 0> <1 0 0> 0.011 261.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.013 212.5
Au (mp-81) <1 1 0> <1 0 0> 0.013 195.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.013 151.8
C (mp-48) <1 0 1> <1 0 0> 0.013 261.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.015 151.8
Mg (mp-153) <0 0 1> <0 0 1> 0.017 212.5
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.017 216.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.019 151.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.019 91.1
Ni (mp-23) <1 0 0> <0 0 1> 0.020 60.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.021 242.9
C (mp-48) <1 1 0> <0 0 1> 0.021 303.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.022 242.9
GaN (mp-804) <1 0 0> <0 0 1> 0.023 273.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.024 130.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.025 212.5
Si (mp-149) <1 0 0> <0 0 1> 0.026 30.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.026 130.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.027 30.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.028 130.6
CdS (mp-672) <1 0 1> <0 0 1> 0.028 364.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.029 195.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.029 195.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.029 195.9
GaN (mp-804) <1 1 0> <1 0 1> 0.030 144.0
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.031 130.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.033 151.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.033 60.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.036 242.9
GaSe (mp-1943) <1 0 0> <0 0 1> 0.037 273.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.041 151.8
C (mp-66) <1 1 0> <1 0 0> 0.042 195.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.042 195.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.043 151.8
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.043 144.0
GaN (mp-804) <0 0 1> <1 0 1> 0.044 72.0
GaP (mp-2490) <1 1 0> <1 0 0> 0.046 130.6
BN (mp-984) <1 0 1> <1 0 0> 0.049 326.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.050 30.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.050 195.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
42 7 22 0 0 -2
7 42 22 0 0 2
22 22 47 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
-2 2 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
31.8 2.7 -15.7 0 0 7.2
2.7 31.8 -15.7 0 0 -7.2
-15.7 -15.7 35.3 0 0 0
0 0 0 97.6 0 0
0 0 0 0 97.6 0
7.2 -7.2 0 0 0 163.9
Shear Modulus GV
11 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
0.77
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TcAgO4 (mp-7206) 0.0831 0.000 3
ReAgO4 (mp-7094) 0.0913 0.000 3
PbWO4 (mp-703260) 0.2185 0.054 3
PbWO4 (mp-25176) 0.2354 0.051 3
BaWO4 (mp-19048) 0.2346 0.000 3
NdTl(MoO4)2 (mp-604498) 0.4198 0.000 4
Cr2AgBiO8 (mp-565669) 0.2644 0.008 4
RbPr(MoO4)2 (mp-565901) 0.4045 0.000 4
PrTl(MoO4)2 (mp-19579) 0.4031 0.005 4
RbLa(MoO4)2 (mp-19687) 0.4027 0.000 4
TlCl2 (mp-27205) 0.3763 0.000 2
TlBr2 (mp-27398) 0.4168 0.000 2
InI2 (mp-29312) 0.3861 0.000 2
InBr2 (mp-568108) 0.3211 0.000 2
GaCl2 (mp-568848) 0.2941 0.000 2
KCaNd(PO4)2 (mp-676934) 0.4438 0.000 5
K2HoPWO8 (mp-565678) 0.5226 0.000 5
K2YbMoPO8 (mp-565817) 0.4980 0.000 5
K2BiMoPO8 (mp-566924) 0.4594 0.000 5
K2BiPWO8 (mp-566769) 0.4698 0.001 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Na_pv Re_pv O
Final Energy/Atom
-7.4048 eV
Corrected Energy
-94.4753 eV
-94.4753 eV = -88.8570 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 52337
  • 78831
Submitted by
User remarks:
  • Sodium 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)