Cs2PtF6

Elasticity Data ELA

MP-ID: mp-8191 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Cs2PtF6

MP-ID

mp-8191

Elements

Sites

Density

5.7089

g/cm³

Volume

167.22

Å³

Cell a

6.2194

Cell b

6.2194

Cell c

4.9917

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
16.46	5.3862	12.1	(1,0,-1,0)
17.77	4.9917	8.1	(0,0,0,1)
24.31	3.6612	100.0	(1,0,-1,1)
28.71	3.1097	62.0	(2,-1,-1,0)
33.96	2.6394	5.7	(2,-1,-1,1)
35.98	2.4959	1.2	(0,0,0,2)
37.96	2.3701	49.3	(2,0,-2,1)
39.81	2.2646	27.7	(1,0,-1,2)
48.28	1.8850	28.3	(3,-1,-2,1)
49.81	1.8306	20.3	(2,0,-2,2)
50.86	1.7954	12.7	(3,0,-3,0)
54.30	1.6894	1.7	(3,0,-3,1)
55.20	1.6639	2.0	(0,0,0,3)
58.01	1.5898	2.3	(1,0,-1,3)
58.51	1.5776	22.0	(3,-1,-2,2)
59.45	1.5549	13.6	(4,-2,-2,0)
62.57	1.4845	1.6	(4,-2,-2,1)
63.40	1.4671	12.7	(2,-1,-1,3)
65.19	1.4311	13.5	(4,-1,-3,1)
66.00	1.4155	4.1	(2,0,-2,3)
72.74	1.3001	6.6	(4,0,-4,1)
73.51	1.2883	2.4	(3,-1,-2,3)
73.95	1.2818	9.6	(4,-1,-3,2)
78.35	1.2204	7.0	(3,0,-3,3)

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Energy Properties

Formation Energy/atom

-2.45917

eV/atom

Energy/atom

-4.61190

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.7433

eV/atom

Volume/atom

18.58

Å³

c/a Ratio

0.8026

Electronic Properties

Metallic

Non-metal

Band Gap

2.693

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

17.328

GPa

G_VRH

7.681

GPa

Young's Modulus E

20.077

GPa

Poisson Ratio ν

0.307

Pugh Ratio K/G

2.256

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.943

Lame λ

12.207

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

1.9430

Homogeneous Poisson ν

0.3070

Debye Temperature

208.9

Sound Velocity

1,296.8

m/s

Homogeneity

0.3070

Related Tasks

Related computation task IDs (5)

aaadnawg aaaeloud aaaenurj aaaezsql aaafcsdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8191

Reference Citation

The crystal structure and related material properties of Cs2PtF6 were obtained from the Materials Project database (MP-ID: mp-8191, 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_Cs2PtF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21941225
_cell_length_b   6.21941223
_cell_length_c   4.99171833
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000008
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2PtF6
_chemical_formula_sum   'Cs2 Pt1 F6'
_cell_volume   167.21660062
_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  0.33333300  0.66666700  0.70491702  1.0
  Cs  Cs1  1  0.66666700  0.33333300  0.29508298  1.0
  Pt  Pt2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  F  F3  1  0.84779010  0.15220990  0.78526962  1.0
  F  F4  1  0.84779010  0.69558120  0.78526962  1.0
  F  F5  1  0.30441880  0.15220990  0.78526962  1.0
  F  F6  1  0.15220990  0.84779010  0.21473038  1.0
  F  F7  1  0.15220990  0.30441880  0.21473038  1.0
  F  F8  1  0.69558120  0.84779010  0.21473038  1.0

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