Cs2NbF6

Elasticity Data ELA

MP-ID: mp-8995 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Cs2NbF6

MP-ID

mp-8995

Elements

Sites

Density

4.5322

g/cm³

Volume

173.19

Å³

Cell a

6.4093

Cell b

6.4093

Cell c

4.8683

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
18.22	4.8683	1.2	(0,0,0,1)
24.32	3.6600	100.0	(1,0,-1,1)
27.84	3.2047	64.9	(2,-1,-1,0)
32.26	2.7753	3.8	(2,0,-2,0)
36.93	2.4342	4.7	(0,0,0,2)
37.30	2.4111	65.6	(2,0,-2,1)
40.46	2.2292	24.4	(1,0,-1,2)
46.87	1.9384	1.9	(2,-1,-1,2)
47.17	1.9267	29.0	(3,-1,-2,1)
49.25	1.8502	4.4	(0,3,-3,0)
49.25	1.8502	8.8	(3,0,-3,0)
49.83	1.8300	17.6	(2,0,-2,2)
56.73	1.6228	1.7	(0,0,0,3)
57.52	1.6023	11.1	(2,2,-4,0)
57.52	1.6023	5.6	(4,-2,-2,0)
58.04	1.5892	13.5	(2,1,-3,2)
58.04	1.5892	6.7	(3,-1,-2,2)
59.33	1.5576	1.8	(1,0,-1,3)
63.37	1.4678	14.3	(4,-1,-3,1)
64.35	1.4477	12.9	(2,-1,-1,3)
66.78	1.4009	3.7	(2,0,-2,3)
70.34	1.3384	3.3	(4,-2,-2,2)
70.58	1.3345	8.7	(4,0,-4,1)
72.67	1.3011	8.8	(4,-1,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-3.24337

eV/atom

Energy/atom

-5.84390

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6034

eV/atom

Volume/atom

19.24

Å³

c/a Ratio

0.7596

Electronic Properties

Metallic

Non-metal

Band Gap

0.248

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005770

μB/Å³

Elastic Properties

K_VRH

22.614

GPa

G_VRH

9.447

GPa

Young's Modulus E

24.877

GPa

Poisson Ratio ν

0.317

Pugh Ratio K/G

2.394

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.252

Lame λ

16.316

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

0.2520

Homogeneous Poisson ν

0.3170

Debye Temperature

308.7

Sound Velocity

1,616.1

m/s

Homogeneity

0.3170

Related Tasks

Related computation task IDs (6)

aaacmwoz aaadndlb aaadtadc aaaelyce aaaeucwt aaafxdqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8995

Reference Citation

The crystal structure and related material properties of Cs2NbF6 were obtained from the Materials Project database (MP-ID: mp-8995, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Cs2NbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40929625
_cell_length_b   6.40929659
_cell_length_c   4.86831740
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2NbF6
_chemical_formula_sum   'Cs2 Nb1 F6'
_cell_volume   173.19296177
_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
  Cs  Cs0  1  0.66666700  0.33333300  0.30199607  1.0
  Cs  Cs1  1  0.33333300  0.66666700  0.69800393  1.0
  Nb  Nb2  1  0.00000000  0.00000000  -0.00000000  1.0
  F  F3  1  0.84463215  0.15536785  0.78781500  1.0
  F  F4  1  0.84463215  0.68926530  0.78781500  1.0
  F  F5  1  0.31073470  0.15536785  0.78781500  1.0
  F  F6  1  0.15536785  0.84463215  0.21218500  1.0
  F  F7  1  0.15536785  0.31073470  0.21218500  1.0
  F  F8  1  0.68926530  0.84463215  0.21218500  1.0

Get direct link