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Cs2LiTlF6

Elasticity Data ELA

MP-ID: mp-989562 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
Cs2LiTlF6
MP-ID
mp-989562
Elements
4
Sites
10
Density
5.5105
g/cm³
Volume
178.13
ų
Cell a
6.3156
Å
Cell b
6.3156
Å
Cell c
6.3156
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
No
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 19)
2θd (Å)Ihkl
17.20 5.1567 45.4 (1,0,0)
28.26 3.1578 100.0 (2,1,1)
33.27 2.6930 27.4 (2,2,1)
34.79 2.5784 6.5 (2,0,0)
40.39 2.2329 35.8 (2,2,0)
44.20 2.0491 12.6 (3,2,2)
50.03 1.8232 42.3 (3,3,2)
53.29 1.7189 9.9 (3,3,1)
58.45 1.5789 23.1 (4,2,2)
61.41 1.5097 9.8 (4,3,2)
66.17 1.4122 18.9 (4,3,1)
68.94 1.3621 3.5 (4,4,3)
69.85 1.3465 1.7 (4,4,2)
73.45 1.2892 7.6 (4,0,0)
76.11 1.2507 5.3 (5,2,2)
80.47 1.1935 22.4 (5,4,3)
83.06 1.1628 6.4 (5,4,2)
87.34 1.1165 3.6 (4,4,0)
89.90 1.0912 1.8 (5,2,0)
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Energy Properties

Formation Energy/atom
-2.70909
eV/atom
Energy/atom
-4.46747
eV/atom
Energy above Hull
0.0102
eV/atom
Uncorrected Energy
-4.1903
eV/atom
Volume/atom
17.81
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.475
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
33.191
GPa
GVRH
8.613
GPa
Young's Modulus E
23.782
GPa
Poisson Ratio ν
0.381
Pugh Ratio K/G
3.854
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
20.752
Lame λ
27.449
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
20.7520
Homogeneous Poisson ν
0.3810
Debye Temperature
226.7
K
Sound Velocity
1,411.5
m/s
Homogeneity
0.3810

Related Tasks

Related computation task IDs (3)
aaaceikh aaadcatf aaadjpak

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-989562
Reference Citation

The crystal structure and related material properties of Cs2LiTlF6 were obtained from the Materials Project database (MP-ID: mp-989562, 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_Cs2LiTlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31563311
_cell_length_b   6.31563311
_cell_length_c   6.31563311
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2LiTlF6
_chemical_formula_sum   'Cs2 Li1 Tl1 F6'
_cell_volume   178.12943112
_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
  Cs  Cs0  1  0.75000000  0.75000000  0.75000000  1.0
  Cs  Cs1  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
  F  F4  1  0.75100300  0.24899700  0.24899700  1.0
  F  F5  1  0.24899700  0.24899700  0.75100300  1.0
  F  F6  1  0.24899700  0.75100300  0.75100300  1.0
  F  F7  1  0.24899700  0.75100300  0.24899700  1.0
  F  F8  1  0.75100300  0.24899700  0.75100300  1.0
  F  F9  1  0.75100300  0.75100300  0.24899700  1.0
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