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LiTl2InF6

Elasticity Data ELA

MP-ID: mp-989551 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
LiTl2InF6
MP-ID
mp-989551
Elements
4
Sites
10
Density
6.8062
g/cm³
Volume
157.25
ų
Cell a
6.0585
Å
Cell b
6.0585
Å
Cell c
6.0585
Å
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
cF
Stability
Yes
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
2θd (Å)Ihkl
17.93 4.9467 12.6 (1,1,1)
20.73 4.2840 27.4 (1,1,0)
29.49 3.0293 100.0 (2,1,1)
34.73 2.5834 7.0 (2,2,1)
36.32 2.4734 26.1 (2,2,2)
42.19 2.1420 33.4 (2,2,0)
46.18 1.9656 3.0 (3,2,2)
47.46 1.9159 14.1 (3,2,1)
52.31 1.7489 42.1 (3,3,2)
55.75 1.6489 2.4 (3,3,3)
61.19 1.5146 21.2 (4,2,2)
64.32 1.4483 2.3 (4,3,2)
65.35 1.4280 7.3 (4,3,3)
69.37 1.3547 18.5 (4,3,1)
73.29 1.2917 9.2 (4,4,2)
77.13 1.2367 7.0 (4,4,4)
79.97 1.1998 1.2 (5,3,3)
80.91 1.1882 3.4 (5,3,2)
84.65 1.1450 22.3 (5,4,3)
87.44 1.1155 1.4 (5,4,4)
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Energy Properties

Formation Energy/atom
-2.59254
eV/atom
Energy/atom
-4.68239
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.4052
eV/atom
Volume/atom
15.72
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.017
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
41.494
GPa
GVRH
13.628
GPa
Young's Modulus E
36.850
GPa
Poisson Ratio ν
0.352
Pugh Ratio K/G
3.045
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.628
Lame λ
32.409
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 AU
2.6280
Homogeneous Poisson ν
0.3520
Debye Temperature
201.7
K
Sound Velocity
1,591.4
m/s
Homogeneity
0.3520

Related Tasks

Related computation task IDs (3)
aaaceikb aaadjsft aaadxtdp

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-989551
Reference Citation

The crystal structure and related material properties of LiTl2InF6 were obtained from the Materials Project database (MP-ID: mp-989551, 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
Raw CIF Data 
# generated using pymatgen
data_LiTl2InF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05849797
_cell_length_b   6.05849797
_cell_length_c   6.05849797
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2InF6
_chemical_formula_sum   'Li1 Tl2 In1 F6'
_cell_volume   157.24610719
_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
  F  F4  1  0.24780400  0.75219600  0.75219600  1.0
  F  F5  1  0.24780400  0.75219600  0.24780400  1.0
  F  F6  1  0.75219600  0.24780400  0.75219600  1.0
  F  F7  1  0.75219600  0.75219600  0.24780400  1.0
  F  F8  1  0.24780400  0.24780400  0.75219600  1.0
  F  F9  1  0.75219600  0.24780400  0.24780400  1.0
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