Cs2ZrF6

Elasticity Data ELA

MP-ID: mp-7903 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Cs2ZrF6

MP-ID

mp-7903

Elements

Sites

Density

4.4615

g/cm³

Volume

175.31

Å³

Cell a

6.3882

Cell b

6.3882

Cell c

4.9606

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
24.10	3.6933	50.0	(1,0,-1,1)
24.10	3.6933	100.0	(1,-1,0,1)
27.93	3.1941	94.9	(2,-1,-1,0)
32.37	2.7662	1.9	(2,0,-2,0)
32.37	2.7662	3.9	(2,-2,0,0)
36.22	2.4803	7.8	(0,0,0,2)
37.22	2.4159	98.8	(2,0,-2,1)
39.83	2.2633	35.9	(1,0,-1,2)
46.35	1.9590	2.8	(2,-1,-1,2)
47.17	1.9268	27.9	(3,-1,-2,1)
47.17	1.9268	13.9	(2,-3,1,1)
49.35	1.8467	9.3	(2,0,-2,2)
49.35	1.8467	18.5	(2,-2,0,2)
49.42	1.8441	6.4	(3,0,-3,0)
49.42	1.8441	12.7	(3,-3,0,0)
55.58	1.6535	3.1	(0,0,0,3)
57.66	1.5987	20.2	(3,-1,-2,2)
57.66	1.5987	10.1	(2,-3,1,2)
57.73	1.5970	16.0	(4,-2,-2,0)
57.73	1.5970	8.0	(2,-4,2,0)
58.24	1.5843	2.6	(1,0,-1,3)
62.79	1.4799	1.2	(3,0,-3,2)
63.34	1.4684	19.5	(2,-1,-1,3)
63.46	1.4659	14.1	(4,-1,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-3.67017

eV/atom

Energy/atom

-6.09807

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8625

eV/atom

Volume/atom

19.48

Å³

c/a Ratio

0.7765

Electronic Properties

Metallic

Non-metal

Band Gap

6.698

Direct Gap

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

18.985

GPa

G_VRH

9.167

GPa

Young's Modulus E

23.688

GPa

Poisson Ratio ν

0.292

Pugh Ratio K/G

2.071

Vickers Hardness Est.

0.119

GPa

Ductility

Brittle

Anisotropy

0.470

Lame λ

12.874

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

0.4700

Homogeneous Poisson ν

0.2920

Debye Temperature

305.8

Sound Velocity

1,599.5

m/s

Homogeneity

0.2920

Related Tasks

Related computation task IDs (6)

aaacmzbt aaadndtf aaaemdmd aaaenswv aaaezxbx aaafcrsw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7903

Reference Citation

The crystal structure and related material properties of Cs2ZrF6 were obtained from the Materials Project database (MP-ID: mp-7903, 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_Cs2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38815355
_cell_length_b   6.38815260
_cell_length_c   4.96062357
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999443
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2ZrF6
_chemical_formula_sum   'Cs2 Zr1 F6'
_cell_volume   175.31438684
_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  0.30315925  1.0
  Cs  Cs1  1  0.33333300  0.66666700  0.69684075  1.0
  Zr  Zr2  1  0.00000000  0.00000000  0.00000000  1.0
  F  F3  1  0.84716701  0.15283299  0.77692040  1.0
  F  F4  1  0.84716701  0.69433301  0.77692040  1.0
  F  F5  1  0.30566699  0.15283299  0.77692040  1.0
  F  F6  1  0.15283299  0.84716701  0.22307960  1.0
  F  F7  1  0.15283299  0.30566699  0.22307960  1.0
  F  F8  1  0.69433301  0.84716701  0.22307960  1.0

Get direct link