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TiTl2F6

Elasticity Data ELA

MP-ID: mp-10402 · Space group: P-3m1 (#164)

Basic Information

Formula
TiTl2F6
MP-ID
mp-10402
Elements
3
Sites
9
Density
6.5550
g/cm³
Volume
144.55
ų
Cell a
5.9191
Å
Cell b
5.9191
Å
Cell c
4.7642
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.30 5.1261 15.7 (1,0,-1,0)
18.62 4.7642 2.1 (0,0,0,1)
25.53 3.4897 100.0 (1,0,-1,1)
30.20 2.9595 54.0 (2,-1,-1,0)
35.01 2.5630 6.4 (2,0,-2,0)
35.01 2.5630 3.2 (0,2,-2,0)
35.72 2.5140 1.7 (2,-1,-1,1)
35.72 2.5140 3.5 (1,1,-2,1)
37.77 2.3821 7.1 (0,0,0,2)
39.94 2.2571 37.7 (2,0,-2,1)
39.94 2.2571 18.9 (0,2,-2,1)
41.82 2.1602 24.2 (1,0,-1,2)
46.89 1.9375 3.3 (3,-1,-2,0)
46.89 1.9375 1.6 (1,2,-3,0)
49.09 1.8557 2.4 (2,-1,-1,2)
49.09 1.8557 4.9 (1,1,-2,2)
50.88 1.7947 9.5 (3,-1,-2,1)
50.88 1.7947 19.0 (2,1,-3,1)
52.44 1.7449 14.1 (2,0,-2,2)
53.64 1.7087 7.3 (3,0,-3,0)
53.64 1.7087 3.7 (0,3,-3,0)
57.28 1.6084 1.1 (3,0,-3,1)
58.08 1.5881 2.3 (0,0,0,3)
61.09 1.5169 3.3 (1,0,-1,3)
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Energy Properties

Formation Energy/atom
-3.05390
eV/atom
Energy/atom
-5.73456
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.3010
eV/atom
Volume/atom
16.06
ų
c/a Ratio
0.8049

Electronic Properties

Metallic
Non-metal
Band Gap
3.885
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
25.672
GPa
GVRH
7.213
GPa
Young's Modulus E
19.786
GPa
Poisson Ratio ν
0.372
Pugh Ratio K/G
3.559
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.284
Lame λ
20.863
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.2840
Homogeneous Poisson ν
0.3720
Debye Temperature
150.3
K
Sound Velocity
1,182.9
m/s
Homogeneity
0.3720

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10402
Reference Citation

The crystal structure and related material properties of TiTl2F6 were obtained from the Materials Project database (MP-ID: mp-10402, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_TiTl2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91908064
_cell_length_b   5.91907988
_cell_length_c   4.76418862
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000427
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2F6
_chemical_formula_sum   'Ti1 Tl2 F6'
_cell_volume   144.55330242
_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
  Ti  Ti0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Tl  Tl1  1  0.66666700  0.33333300  0.31259257  1.0
  Tl  Tl2  1  0.33333300  0.66666700  0.68740743  1.0
  F  F3  1  0.84778871  0.15221129  0.77892189  1.0
  F  F4  1  0.84778871  0.69557842  0.77892189  1.0
  F  F5  1  0.30442158  0.15221129  0.77892189  1.0
  F  F6  1  0.15221129  0.84778871  0.22107811  1.0
  F  F7  1  0.15221129  0.30442158  0.22107811  1.0
  F  F8  1  0.69557842  0.84778871  0.22107811  1.0
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