mp-8253: Na5ReO6 (monoclinic, C2/m, 12)

material

Na₅ReO₆

ID:

mp-8253

DOI:

10.17188/1307992

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Dielectric Properties
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Pentasodium rhenate(VII)

Material Details

Final Magnetic Moment 0.000 μ_B 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 -2.074 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 4.40 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 2.294 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 C2/m [12]
Hall -C 2y
Point Group 2/m
Crystal System monoclinic

Electronic Structure

Topological data for ICSD ID 38382 from Topological Materials Database

Topological Classification

trivial*

Subclassification

LCEBR^†

* trivial insulator or metal

^† Linear Combination of Elementary Band Representations

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:

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:

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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]
LaAlO₃ (mp-2920)	<0 0 1>	<0 1 0>	274.1
LaAlO₃ (mp-2920)	<1 0 1>	<0 1 1>	319.0
LaAlO₃ (mp-2920)	<1 0 0>	<0 1 0>	213.2
AlN (mp-661)	<0 0 1>	<1 0 0>	110.2
AlN (mp-661)	<1 0 0>	<0 0 1>	280.4
AlN (mp-661)	<1 0 1>	<0 1 0>	274.1
AlN (mp-661)	<1 1 0>	<1 1 0>	188.9
AlN (mp-661)	<1 1 1>	<0 1 0>	243.6
CeO₂ (mp-20194)	<1 1 0>	<0 1 0>	335.0
GaAs (mp-2534)	<1 0 0>	<1 0 0>	165.4
GaAs (mp-2534)	<1 1 0>	<0 1 1>	191.4
BaF₂ (mp-1029)	<1 0 0>	<1 1 -1>	279.7
BaF₂ (mp-1029)	<1 1 0>	<1 1 -1>	279.7
GaN (mp-804)	<0 0 1>	<0 1 0>	243.6
GaN (mp-804)	<1 0 0>	<0 1 0>	152.3
GaN (mp-804)	<1 1 0>	<1 0 0>	330.7
SiO₂ (mp-6930)	<0 0 1>	<1 1 0>	314.9
SiO₂ (mp-6930)	<1 0 0>	<1 1 1>	193.2
SiO₂ (mp-6930)	<1 0 1>	<0 1 0>	274.1
SiO₂ (mp-6930)	<1 1 0>	<0 1 0>	243.6
SiO₂ (mp-6930)	<1 1 1>	<1 1 0>	314.9
KCl (mp-23193)	<1 0 0>	<1 0 -1>	125.9
DyScO₃ (mp-31120)	<0 0 1>	<1 0 0>	220.5
DyScO₃ (mp-31120)	<0 1 0>	<0 1 0>	213.2
DyScO₃ (mp-31120)	<0 1 1>	<1 1 -1>	209.8
DyScO₃ (mp-31120)	<1 0 0>	<1 0 0>	220.5
DyScO₃ (mp-31120)	<1 0 1>	<1 0 0>	55.1
DyScO₃ (mp-31120)	<1 1 1>	<0 1 0>	274.1
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	165.4
ZnSe (mp-1190)	<1 1 0>	<0 1 1>	191.4
KTaO₃ (mp-3614)	<1 0 0>	<1 0 0>	165.4
KTaO₃ (mp-3614)	<1 1 0>	<0 1 1>	255.2
KTaO₃ (mp-3614)	<1 1 1>	<1 0 0>	55.1
CdS (mp-672)	<0 0 1>	<0 1 1>	319.0
CdS (mp-672)	<1 0 0>	<0 1 0>	335.0
CdS (mp-672)	<1 0 1>	<0 1 0>	365.5
CdS (mp-672)	<1 1 1>	<1 1 0>	314.9
LiF (mp-1138)	<1 0 0>	<1 0 0>	165.4
LiF (mp-1138)	<1 1 0>	<1 0 0>	165.4
LiF (mp-1138)	<1 1 1>	<0 0 1>	56.1
Te₂W (mp-22693)	<0 0 1>	<0 1 0>	243.6
Te₂W (mp-22693)	<0 1 0>	<0 1 0>	335.0
YVO₄ (mp-19133)	<0 0 1>	<1 0 -1>	314.8
YVO₄ (mp-19133)	<1 0 0>	<1 1 -1>	139.9
YVO₄ (mp-19133)	<1 0 1>	<1 0 1>	275.0
TePb (mp-19717)	<1 0 0>	<1 0 -1>	125.9
TePb (mp-19717)	<1 1 0>	<1 0 1>	183.3
Te₂Mo (mp-602)	<0 0 1>	<0 1 0>	274.1
Te₂Mo (mp-602)	<1 0 0>	<0 1 0>	335.0
Te₂Mo (mp-602)	<1 0 1>	<0 1 0>	274.1

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
128	33	39	0	1	0
33	129	29	0	-12	0
39	29	128	0	13	0
0	0	0	29	0	-11
1	-12	13	0	40	0
0	0	0	-11	0	30

Compliance Tensor Sij (10^-12Pa^-1)
9.0	-1.8	-2.4	-0.0	-0.0	-0.0
-1.8	8.9	-1.8	0.0	3.2	-0.0
-2.4	-1.8	9.2	-0.0	-3.4	0.0
-0.0	0.0	-0.0	39.3	-0.0	14.1
-0.0	3.2	-3.4	-0.0	27.0	-0.0
-0.0	-0.0	0.0	14.1	-0.0	38.1

Shear Modulus G_V 39 GPa	Bulk Modulus K_V 66 GPa
Shear Modulus G_R 34 GPa	Bulk Modulus K_R 65 GPa
Shear Modulus G_VRH 36 GPa	Bulk Modulus K_VRH 65 GPa
Elastic Anisotropy 0.77	Poisson's Ratio 0.27

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
3.69	0.00	-0.04
0.00	3.69	0.00
-0.04	0.00	3.62

Dielectric Tensor ε_ij (total)
17.71	-0.00	-7.69
-0.00	11.07	0.00
-7.69	0.00	18.66

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

3.67

Polycrystalline dielectric constant ε_poly
(total)

15.81

Refractive Index n

1.92

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Na₃Ca₂TaO₆ (mp-18480)	0.3302	0.000	4
Na₃Cd₂IrO₆ (mp-9741)	0.2777	0.000	4
Li₄Fe₂SiO₇ (mp-763637)	0.4470	0.310	4
Li₅Co₅(CuO₆)₂ (mp-766614)	0.4703	0.124	4
Li₅Mn₂V₃O₁₀ (mp-773470)	0.3972	0.071	4
NaTe₃ (mp-28478)	0.6490	0.000	2
BaO (mp-776658)	0.5803	0.019	2
Na₅OsO₆ (mp-20067)	0.0992	0.000	3
Na₄UO₅ (mp-5327)	0.4219	0.000	3
Na₅ReO₆ (mp-8253)	0.0584	0.000	3
Na₄TeO₅ (mp-15391)	0.4420	0.000	3
Na₄WO₅ (mp-19334)	0.4424	0.000	3

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 700 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Na_pv Re_pv O	Final Energy/Atom -5.7804 eV
Corrected Energy -73.5791 eV How do we arrive at this value? -73.5791 eV = -69.3653 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

38382

Submitted by

Materials Project

User remarks:

Pentasodium 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)

Stiffness Tensor Cij (GPa)
128	33	39	0	1	0
33	129	29	0	-12	0
39	29	128	0	13	0
0	0	0	29	0	-11
1	-12	13	0	40	0
0	0	0	-11	0	30

Stiffness Tensor Cij (GPa)
128	33	39	0	1	0
33	129	29	0	-12	0
39	29	128	0	13	0
0	0	0	29	0	-11
1	-12	13	0	40	0
0	0	0	-11	0	30

material

Na5ReO6

ID:

mp-8253

DOI:

10.17188/1307992

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Band Structure and Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Na₅ReO₆

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)

Stiffness Tensor Cij (GPa)
128	33	39	0	1	0
33	129	29	0	-12	0
39	29	128	0	13	0
0	0	0	29	0	-11
1	-12	13	0	40	0
0	0	0	-11	0	30