LiTl2InCl6

Elasticity Data ELA

MP-ID: mp-989512 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiTl2InCl6

MP-ID

mp-989512

Elements

Sites

Density

4.5961

g/cm³

Volume

268.53

Å³

Cell a

7.2416

Cell b

7.2416

Cell c

7.2416

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
14.98	5.9127	14.2	(1,1,1)
17.32	5.1206	21.5	(1,1,0)
24.59	3.6208	100.0	(2,1,1)
28.92	3.0878	8.4	(2,2,1)
30.23	2.9564	49.3	(2,2,2)
35.05	2.5603	55.1	(2,2,0)
38.31	2.3495	3.7	(3,2,2)
39.35	2.2900	12.9	(3,2,1)
43.28	2.0905	46.9	(3,3,2)
46.05	1.9709	3.3	(3,3,3)
50.41	1.8104	37.8	(4,2,2)
52.89	1.7311	3.2	(4,3,2)
53.70	1.7069	7.2	(4,3,3)
56.86	1.6193	21.5	(4,3,1)
59.16	1.5618	1.1	(4,4,3)
59.91	1.5439	19.6	(4,4,2)
62.87	1.4782	12.7	(4,4,4)
65.04	1.4341	1.7	(5,3,3)
65.75	1.4202	3.3	(5,3,2)
68.57	1.3685	24.7	(5,4,3)
70.65	1.3333	1.8	(5,4,4)
74.06	1.2802	5.9	(4,4,0)
76.74	1.2419	4.3	(5,5,4)
79.40	1.2069	12.4	(6,3,3)

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Energy Properties

Formation Energy/atom

-1.57370

eV/atom

Energy/atom

-3.62392

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-3.2555

eV/atom

Volume/atom

26.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.873

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

22.841

GPa

G_VRH

10.420

GPa

Young's Modulus E

27.134

GPa

Poisson Ratio ν

0.302

Pugh Ratio K/G

2.192

Vickers Hardness Est.

0.146

GPa

Ductility

Brittle

Anisotropy

0.196

Lame λ

15.894

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

0.1960

Homogeneous Poisson ν

0.3020

Debye Temperature

187.1

Sound Velocity

1,682.3

m/s

Homogeneity

0.3020

Related Tasks

Related computation task IDs (2)

aaaceijr aaadeenh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989512

Reference Citation

The crystal structure and related material properties of LiTl2InCl6 were obtained from the Materials Project database (MP-ID: mp-989512, 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_LiTl2InCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24160075
_cell_length_b   7.24160075
_cell_length_c   7.24160075
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2InCl6
_chemical_formula_sum   'Li1 Tl2 In1 Cl6'
_cell_volume   268.52747906
_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
  Li  Li0  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl1  1  0.25000000  0.25000000  0.25000000  1.0
  Tl  Tl2  1  0.75000000  0.75000000  0.75000000  1.0
  In  In3  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl4  1  0.24814200  0.75185800  0.75185800  1.0
  Cl  Cl5  1  0.24814200  0.75185800  0.24814200  1.0
  Cl  Cl6  1  0.75185800  0.24814200  0.75185800  1.0
  Cl  Cl7  1  0.75185800  0.75185800  0.24814200  1.0
  Cl  Cl8  1  0.24814200  0.24814200  0.75185800  1.0
  Cl  Cl9  1  0.75185800  0.24814200  0.24814200  1.0

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