Na5ReO6

Elasticity Data ELA

MP-ID: mp-8253 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Na5ReO6

MP-ID

mp-8253

Elements

Sites

Density

4.6710

g/cm³

Volume

141.19

Å³

Cell a

5.5845

Cell b

5.5845

Cell c

5.5556

α Angle

100.25

β Angle

100.25

γ Angle

119.43

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.06	5.1982	70.0	(0,0,1)
18.40	4.8224	55.0	(1,-1,0)
19.19	4.6246	100.0	(1,0,0)
21.40	4.1522	75.2	(1,0,-1)
25.19	3.5354	23.5	(1,-1,1)
25.19	3.5354	23.5	(1,-1,-1)
29.56	3.0216	26.6	(1,0,1)
32.21	2.7787	10.2	(1,1,-1)
32.63	2.7446	20.2	(2,-1,0)
33.93	2.6420	7.5	(0,1,-2)
33.93	2.6420	7.5	(1,0,-2)
34.02	2.6352	36.5	(2,-1,-1)
34.02	2.6350	18.3	(1,1,0)
34.51	2.5991	17.3	(0,0,2)
37.29	2.4112	5.7	(2,-2,0)
37.35	2.4076	5.4	(0,2,-1)
37.35	2.4076	5.4	(2,0,-1)
38.95	2.3123	10.3	(2,0,0)
39.16	2.3001	38.4	(1,1,-2)
39.38	2.2880	10.0	(1,-1,2)
39.86	2.2615	74.3	(2,-1,1)
41.27	2.1874	9.9	(2,-2,1)
43.32	2.0885	3.2	(1,-2,2)
43.32	2.0885	3.2	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-2.05359

eV/atom

Energy/atom

-6.12396

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7419

eV/atom

Volume/atom

11.77

Å³

c/a Ratio

0.9948

Electronic Properties

Metallic

Non-metal

Band Gap

2.248

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

56.295

GPa

G_VRH

37.483

GPa

Young's Modulus E

92.025

GPa

Poisson Ratio ν

0.228

Pugh Ratio K/G

1.502

Vickers Hardness Est.

7.353

GPa

Ductility

Ductile

Anisotropy

0.674

Lame λ

31.306

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6740

Homogeneous Poisson ν

0.2280

Debye Temperature

450.2

Sound Velocity

3,136.8

m/s

Homogeneity

0.2280

Related Tasks

Related computation task IDs (6)

aaadjpjt aaadnnfm aaaelouh aaaeodfj aaaezfsf aaafcsft

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8253

Reference Citation

The crystal structure and related material properties of Na5ReO6 were obtained from the Materials Project database (MP-ID: mp-8253, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Na5ReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58446856
_cell_length_b   5.58446894
_cell_length_c   5.55555979
_cell_angle_alpha   100.24977810
_cell_angle_beta   100.24977193
_cell_angle_gamma   119.43322666
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5ReO6
_chemical_formula_sum   'Na5 Re1 O6'
_cell_volume   141.18862439
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.66632360  0.33367640  0.00000000  1.0
  Na  Na1  1  0.82681213  0.17318787  0.50000000  1.0
  Na  Na2  1  0.33367640  0.66632360  -0.00000000  1.0
  Na  Na3  1  0.17318787  0.82681213  0.50000000  1.0
  Na  Na4  1  0.50000000  0.50000000  0.50000000  1.0
  Re  Re5  1  -0.00000000  0.00000000  -0.00000000  1.0
  O  O6  1  0.79522454  0.79522454  0.20618934  1.0
  O  O7  1  0.20477546  0.20477546  0.79381066  1.0
  O  O8  1  0.92935103  0.64941187  0.78456440  1.0
  O  O9  1  0.35058813  0.07064897  0.21543560  1.0
  O  O10  1  0.07064897  0.35058813  0.21543560  1.0
  O  O11  1  0.64941187  0.92935103  0.78456440  1.0

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