Rb2LiTlCl6

Elasticity Data ELA

MP-ID: mp-989579 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Rb2LiTlCl6

MP-ID

mp-989579

Elements

Sites

Density

3.4595

g/cm³

Volume

285.59

Å³

Cell a

7.3918

Cell b

7.3918

Cell c

7.3918

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

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
14.68	6.0354	82.6	(1,1,1)
16.96	5.2268	14.2	(1,1,0)
24.08	3.6959	100.0	(2,1,1)
28.32	3.1519	54.8	(2,2,1)
29.60	3.0177	15.9	(2,2,2)
34.31	2.6134	77.4	(2,2,0)
37.50	2.3982	26.8	(3,2,2)
38.51	2.3375	6.7	(3,2,1)
42.36	2.1338	47.0	(3,1,0)
45.06	2.0118	20.8	(3,3,3)
49.31	1.8480	52.4	(4,2,2)
51.74	1.7670	21.0	(4,2,1)
52.52	1.7423	3.4	(4,3,3)
55.60	1.6529	21.7	(4,3,1)
57.84	1.5942	7.7	(4,4,3)
58.57	1.5759	4.5	(4,4,2)
61.45	1.5089	17.6	(4,4,4)
63.56	1.4638	11.4	(4,4,1)
64.25	1.4497	1.4	(3,1,-2)
66.99	1.3969	25.1	(5,4,3)
69.01	1.3609	13.8	(5,4,4)
72.31	1.3067	8.1	(4,4,0)
74.26	1.2771	3.9	(5,5,3)
74.91	1.2677	1.8	(5,5,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.79955

eV/atom

Energy/atom

-3.53282

eV/atom

Energy above Hull

0.0164

eV/atom

Uncorrected Energy

-3.1644

eV/atom

Volume/atom

28.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.562

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

19.666

GPa

G_VRH

10.376

GPa

Young's Modulus E

26.472

GPa

Poisson Ratio ν

0.276

Pugh Ratio K/G

1.895

Vickers Hardness Est.

0.720

GPa

Ductility

Brittle

Anisotropy

0.047

Lame λ

12.749

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

0.0470

Homogeneous Poisson ν

0.2760

Debye Temperature

265.2

Sound Velocity

1,928.6

m/s

Homogeneity

0.2760

Related Tasks

Related computation task IDs (2)

aaaceiln aaaefyoe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989579

Reference Citation

The crystal structure and related material properties of Rb2LiTlCl6 were obtained from the Materials Project database (MP-ID: mp-989579, 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_Rb2LiTlCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39180155
_cell_length_b   7.39180155
_cell_length_c   7.39180155
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2LiTlCl6
_chemical_formula_sum   'Rb2 Li1 Tl1 Cl6'
_cell_volume   285.58533217
_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
  Tl  Tl3  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl4  1  0.74906700  0.25093300  0.25093300  1.0
  Cl  Cl5  1  0.25093300  0.25093300  0.74906700  1.0
  Cl  Cl6  1  0.25093300  0.74906700  0.74906700  1.0
  Cl  Cl7  1  0.25093300  0.74906700  0.25093300  1.0
  Cl  Cl8  1  0.74906700  0.25093300  0.74906700  1.0
  Cl  Cl9  1  0.74906700  0.74906700  0.25093300  1.0

Get direct link