Cs2RbInF6

Elasticity Data ELA

MP-ID: mp-989605 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2RbInF6

MP-ID

mp-989605

Elements

Sites

Density

4.3030

g/cm³

Volume

223.86

Å³

Cell a

6.8155

Cell b

6.8155

Cell c

6.8155

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 13)

2θ	d (Å)	I	hkl
15.93	5.5648	3.5	(1,1,1)
26.15	3.4077	100.0	(2,1,1)
32.17	2.7824	6.0	(2,2,2)
37.32	2.4096	34.3	(2,2,0)
46.14	1.9675	40.5	(3,1,0)
49.11	1.8549	1.1	(3,2,0)
53.80	1.7039	21.6	(4,2,2)
60.78	1.5240	20.4	(4,3,1)
64.09	1.4531	1.5	(4,2,0)
67.30	1.3912	6.9	(4,4,4)
73.53	1.2880	22.5	(5,4,3)
79.56	1.2048	3.1	(4,4,0)
85.48	1.1359	10.9	(5,5,2)

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Energy Properties

Formation Energy/atom

-2.98714

eV/atom

Energy/atom

-4.69145

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.4143

eV/atom

Volume/atom

22.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

5.386

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

28.556

GPa

G_VRH

9.870

GPa

Young's Modulus E

26.551

GPa

Poisson Ratio ν

0.345

Pugh Ratio K/G

2.893

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

3.422

Lame λ

21.976

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.4220

Homogeneous Poisson ν

0.3450

Debye Temperature

308.4

Sound Velocity

1,701.7

m/s

Homogeneity

0.3450

Related Tasks

Related computation task IDs (4)

aaaceimm aaadvdfv aaaefqok aaaemxnc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989605

Reference Citation

The crystal structure and related material properties of Cs2RbInF6 were obtained from the Materials Project database (MP-ID: mp-989605, 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_Cs2RbInF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81546144
_cell_length_b   6.81546144
_cell_length_c   6.81546144
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2RbInF6
_chemical_formula_sum   'Cs2 Rb1 In1 F6'
_cell_volume   223.85706063
_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  0.75000000  0.75000000  0.75000000  1.0
  Cs  Cs1  1  0.25000000  0.25000000  0.25000000  1.0
  Rb  Rb2  1  0.50000000  0.50000000  0.50000000  1.0
  In  In3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.78057100  0.21942900  0.21942900  1.0
  F  F5  1  0.21942900  0.21942900  0.78057100  1.0
  F  F6  1  0.21942900  0.78057100  0.78057100  1.0
  F  F7  1  0.21942900  0.78057100  0.21942900  1.0
  F  F8  1  0.78057100  0.21942900  0.78057100  1.0
  F  F9  1  0.78057100  0.78057100  0.21942900  1.0

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