Rb2LiInCl6

Elasticity Data ELA

MP-ID: mp-989583 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Rb2LiInCl6

MP-ID

mp-989583

Elements

Sites

Density

3.0568

g/cm³

Volume

274.55

Å³

Cell a

7.2954

Cell b

7.2954

Cell c

7.2954

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 24)

2θ	d (Å)	I	hkl
14.87	5.9567	54.8	(1,0,0)
17.19	5.1586	1.6	(1,1,0)
24.40	3.6477	94.6	(2,1,1)
28.70	3.1108	31.4	(2,2,1)
30.00	2.9783	56.2	(2,0,0)
34.78	2.5793	100.0	(2,2,0)
38.02	2.3669	13.4	(3,2,2)
42.95	2.1060	43.4	(3,3,2)
45.69	1.9856	12.7	(3,3,3)
50.01	1.8238	65.7	(4,2,2)
52.47	1.7439	12.3	(4,3,2)
56.40	1.6313	19.7	(4,3,1)
58.68	1.5734	4.0	(4,4,3)
59.42	1.5554	19.2	(4,4,2)
62.35	1.4892	21.7	(4,0,0)
64.50	1.4447	6.5	(5,3,3)
68.00	1.3787	22.5	(5,4,3)
70.05	1.3432	6.6	(5,4,4)
73.42	1.2897	10.0	(4,4,0)
75.41	1.2605	1.4	(5,2,0)
78.70	1.2159	11.2	(6,3,3)
80.65	1.1913	3.9	(6,4,3)
81.30	1.1835	7.8	(6,4,4)
83.88	1.1535	28.4	(6,4,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.98038

eV/atom

Energy/atom

-3.75242

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-3.3840

eV/atom

Volume/atom

27.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.829

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

20.952

GPa

G_VRH

10.025

GPa

Young's Modulus E

25.938

GPa

Poisson Ratio ν

0.294

Pugh Ratio K/G

2.090

Vickers Hardness Est.

0.252

GPa

Ductility

Brittle

Anisotropy

0.457

Lame λ

14.269

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 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

0.4570

Homogeneous Poisson ν

0.2940

Debye Temperature

320.5

Sound Velocity

2,021.2

m/s

Homogeneity

0.2940

Related Tasks

Related computation task IDs (2)

aaaceilj aaaecqeu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989583

Reference Citation

The crystal structure and related material properties of Rb2LiInCl6 were obtained from the Materials Project database (MP-ID: mp-989583, 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_Rb2LiInCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29537905
_cell_length_b   7.29537905
_cell_length_c   7.29537905
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2LiInCl6
_chemical_formula_sum   'Rb2 Li1 In1 Cl6'
_cell_volume   274.55451364
_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  0.75000000  0.75000000  0.75000000  1.0
  Rb  Rb1  1  0.25000000  0.25000000  0.25000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  In  In3  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl4  1  0.75298100  0.24701900  0.24701900  1.0
  Cl  Cl5  1  0.24701900  0.24701900  0.75298100  1.0
  Cl  Cl6  1  0.24701900  0.75298100  0.75298100  1.0
  Cl  Cl7  1  0.24701900  0.75298100  0.24701900  1.0
  Cl  Cl8  1  0.75298100  0.24701900  0.75298100  1.0
  Cl  Cl9  1  0.75298100  0.75298100  0.24701900  1.0

Get direct link