Rb2NbF6

Elasticity Data ELA

MP-ID: mp-8994 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Rb2NbF6

MP-ID

mp-8994

Elements

Sites

Density

4.1606

g/cm³

Volume

150.80

Å³

Cell a

6.1493

Cell b

6.1493

Cell c

4.6048

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
16.65	5.3255	6.3	(1,0,-1,0)
19.28	4.6048	5.7	(0,0,0,1)
25.57	3.4832	100.0	(1,0,-1,1)
29.04	3.0747	67.5	(2,-1,-1,0)
33.66	2.6627	2.2	(2,0,-2,0)
35.09	2.5570	2.4	(2,-1,-1,1)
39.08	2.3051	54.2	(2,-2,0,1)
39.08	2.3051	27.1	(2,0,-2,1)
39.12	2.3024	4.8	(0,0,0,2)
42.79	2.1134	26.4	(1,0,-1,2)
49.42	1.8443	30.7	(3,-1,-2,1)
51.48	1.7752	13.7	(3,0,-3,0)
52.55	1.7416	15.9	(2,-2,0,2)
52.55	1.7416	7.9	(2,0,-2,2)
60.19	1.5373	7.1	(2,-4,2,0)
60.19	1.5373	14.1	(4,-2,-2,0)
60.30	1.5350	1.6	(0,0,0,3)
61.16	1.5154	20.2	(3,-1,-2,2)
63.03	1.4749	1.6	(1,0,-1,3)
63.83	1.4582	1.0	(4,-2,-2,1)
66.48	1.4064	4.6	(3,-4,1,1)
66.48	1.4064	9.1	(4,-1,-3,1)
68.30	1.3733	12.6	(2,-1,-1,3)
70.86	1.3298	5.9	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-3.23493

eV/atom

Energy/atom

-5.85158

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.1069

eV/atom

Volume/atom

16.76

Å³

c/a Ratio

0.7488

Electronic Properties

Metallic

Non-metal

Band Gap

0.228

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.006630

μB/Å³

Elastic Properties

K_VRH

21.645

GPa

G_VRH

9.050

GPa

Young's Modulus E

23.829

GPa

Poisson Ratio ν

0.317

Pugh Ratio K/G

2.392

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.257

Lame λ

15.612

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2570

Homogeneous Poisson ν

0.3170

Debye Temperature

306.5

Sound Velocity

1,650.9

m/s

Homogeneity

0.3170

Related Tasks

Related computation task IDs (6)

aaacmwiy aaadnbtw aaadstrc aaaelyzb aaaeuanb aaafiycb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8994

Reference Citation

The crystal structure and related material properties of Rb2NbF6 were obtained from the Materials Project database (MP-ID: mp-8994, 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_Rb2NbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14929722
_cell_length_b   6.14929789
_cell_length_c   4.60483653
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2NbF6
_chemical_formula_sum   'Rb2 Nb1 F6'
_cell_volume   150.79809596
_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
  Rb  Rb0  1  0.33333300  0.66666700  0.70418164  1.0
  Rb  Rb1  1  0.66666700  0.33333300  0.29581836  1.0
  Nb  Nb2  1  0.00000000  -0.00000000  -0.00000000  1.0
  F  F3  1  0.83780843  0.16219157  0.77754459  1.0
  F  F4  1  0.83780843  0.67561786  0.77754459  1.0
  F  F5  1  0.32438214  0.16219157  0.77754459  1.0
  F  F6  1  0.16219157  0.83780843  0.22245541  1.0
  F  F7  1  0.16219157  0.32438214  0.22245541  1.0
  F  F8  1  0.67561786  0.83780843  0.22245541  1.0

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