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NaTl2InF6

Elasticity Data ELA

MP-ID: mp-989533 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
NaTl2InF6
MP-ID
mp-989533
Elements
4
Sites
10
Density
6.3649
g/cm³
Volume
172.34
ų
Cell a
6.2464
Å
Cell b
6.2464
Å
Cell c
6.2464
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 19)
2θd (Å)Ihkl
17.39 5.1002 9.1 (1,1,1)
20.10 4.4169 20.8 (1,1,0)
28.58 3.1232 100.0 (2,1,1)
33.65 2.6635 4.2 (2,2,1)
35.19 2.5501 21.8 (2,2,2)
40.86 2.2084 32.9 (2,2,0)
44.72 2.0266 1.5 (3,2,2)
45.94 1.9753 11.2 (3,2,1)
50.62 1.8032 42.3 (3,3,2)
53.93 1.7001 1.8 (3,3,1)
59.16 1.5616 21.1 (4,2,2)
62.17 1.4932 1.7 (4,3,2)
63.15 1.4723 6.0 (4,3,3)
67.00 1.3967 18.8 (4,3,1)
70.74 1.3317 7.8 (4,4,2)
74.40 1.2750 6.9 (4,4,4)
78.00 1.2250 2.7 (5,3,2)
81.55 1.1805 22.1 (5,4,3)
88.56 1.1042 3.3 (4,4,0)
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Energy Properties

Formation Energy/atom
-2.58134
eV/atom
Energy/atom
-4.61447
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.3373
eV/atom
Volume/atom
17.23
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.275
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
39.944
GPa
GVRH
17.814
GPa
Young's Modulus E
46.526
GPa
Poisson Ratio ν
0.306
Pugh Ratio K/G
2.242
Vickers Hardness Est.
1.192
GPa
Ductility
Brittle
Anisotropy
0.157
Lame λ
28.068
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
0.1570
Homogeneous Poisson ν
0.3060
Debye Temperature
229.5
K
Sound Velocity
1,870.1
m/s
Homogeneity
0.3060

Related Tasks

Related computation task IDs (5)
aaadpedq aaadvgae aaaeabei aaaepkcu aaafbffq

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-989533
Reference Citation

The crystal structure and related material properties of NaTl2InF6 were obtained from the Materials Project database (MP-ID: mp-989533, 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_NaTl2InF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24639604
_cell_length_b   6.24639604
_cell_length_c   6.24639604
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2InF6
_chemical_formula_sum   'Na1 Tl2 In1 F6'
_cell_volume   172.33502511
_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
  Na  Na0  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  0.23914100  0.76085900  0.76085900  1.0
  F  F5  1  0.23914100  0.76085900  0.23914100  1.0
  F  F6  1  0.76085900  0.23914100  0.76085900  1.0
  F  F7  1  0.76085900  0.76085900  0.23914100  1.0
  F  F8  1  0.23914100  0.23914100  0.76085900  1.0
  F  F9  1  0.76085900  0.23914100  0.23914100  1.0
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