Rb2NaTlCl6

Elasticity Data ELA

MP-ID: mp-989563 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Rb2NaTlCl6

MP-ID

mp-989563

Elements

Sites

Density

3.2596

g/cm³

Volume

311.28

Å³

Cell a

7.6071

Cell b

7.6071

Cell c

7.6071

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
14.26	6.2112	66.2	(1,1,1)
16.48	5.3791	17.5	(1,1,0)
23.39	3.8036	100.0	(2,1,1)
27.50	3.2437	37.4	(2,2,1)
28.75	3.1056	11.4	(2,2,2)
33.31	2.6895	73.5	(2,2,0)
36.40	2.4681	15.8	(3,2,2)
37.38	2.4056	8.4	(3,2,1)
41.10	2.1960	47.1	(3,3,2)
43.72	2.0704	17.0	(3,3,3)
47.83	1.9018	50.1	(4,2,2)
50.17	1.8185	17.1	(4,3,2)
50.93	1.7930	4.2	(4,3,3)
53.90	1.7010	22.1	(4,3,1)
56.06	1.6406	5.5	(4,4,3)
56.76	1.6218	3.1	(4,4,2)
59.53	1.5528	16.8	(4,4,4)
61.56	1.5064	9.5	(5,3,3)
62.23	1.4919	1.8	(5,3,2)
64.86	1.4376	25.4	(5,4,3)
66.79	1.4006	9.3	(5,4,4)
69.96	1.3448	7.7	(4,4,0)
71.83	1.3143	1.8	(5,5,3)
72.44	1.3046	2.2	(5,5,4)

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Energy Properties

Formation Energy/atom

-1.79952

eV/atom

Energy/atom

-3.47607

eV/atom

Energy above Hull

0.0082

eV/atom

Uncorrected Energy

-3.1077

eV/atom

Volume/atom

31.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.812

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

17.958

GPa

G_VRH

8.845

GPa

Young's Modulus E

22.793

GPa

Poisson Ratio ν

0.288

Pugh Ratio K/G

2.030

Vickers Hardness Est.

0.126

GPa

Ductility

Brittle

Anisotropy

0.552

Lame λ

12.061

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

0.5520

Homogeneous Poisson ν

0.2880

Debye Temperature

241.7

Sound Velocity

1,837.3

m/s

Homogeneity

0.2880

Related Tasks

Related computation task IDs (3)

aaaceilk aaaduxug aaadzegw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989563

Reference Citation

The crystal structure and related material properties of Rb2NaTlCl6 were obtained from the Materials Project database (MP-ID: mp-989563, 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_Rb2NaTlCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60712688
_cell_length_b   7.60712688
_cell_length_c   7.60712688
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2NaTlCl6
_chemical_formula_sum   'Rb2 Na1 Tl1 Cl6'
_cell_volume   311.27696366
_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
  Na  Na2  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl3  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl4  1  0.75667700  0.24332300  0.24332300  1.0
  Cl  Cl5  1  0.24332300  0.24332300  0.75667700  1.0
  Cl  Cl6  1  0.24332300  0.75667700  0.75667700  1.0
  Cl  Cl7  1  0.24332300  0.75667700  0.24332300  1.0
  Cl  Cl8  1  0.75667700  0.24332300  0.75667700  1.0
  Cl  Cl9  1  0.75667700  0.75667700  0.24332300  1.0

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