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Ti3Tl

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865900 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti3Tl
MP-ID
mp-865900
Elements
2
Sites
4
Density
7.9505
g/cm³
Volume
72.68
ų
Cell a
5.2737
Å
Cell b
5.2737
Å
Cell c
5.2737
Å
α Angle
134.82
°
β Angle
134.82
°
γ Angle
65.81
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
20.05 4.4277 22.8 (1,1,-1)
24.16 3.6842 59.2 (1,0,0)
31.22 2.8649 15.9 (0,0,1)
37.39 2.4053 100.0 (1,1,0)
37.71 2.3858 19.6 (2,1,-1)
40.76 2.2139 19.5 (2,2,-2)
44.74 2.0258 29.7 (1,-1,1)
49.48 1.8421 9.4 (2,0,0)
51.48 1.7751 16.8 (1,0,1)
52.22 1.7518 8.1 (2,2,-1)
56.73 1.6228 6.4 (3,2,-2)
59.90 1.5442 10.9 (2,1,0)
62.11 1.4945 21.7 (3,1,-1)
62.98 1.4759 1.2 (3,3,-3)
65.12 1.4324 9.4 (0,0,2)
68.90 1.3629 3.7 (1,1,1)
70.54 1.3351 3.4 (2,-1,1)
71.97 1.3120 13.8 (3,3,-2)
73.99 1.2812 3.0 (1,-1,2)
74.99 1.2665 5.8 (3,2,-1)
77.57 1.2307 22.4 (2,0,1)
77.77 1.2281 2.7 (3,0,0)
79.35 1.2076 2.5 (4,3,-3)
79.74 1.2026 10.4 (2,2,0)
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Energy Properties

Formation Energy/atom
-0.03387
eV/atom
Energy/atom
-23.03202
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.0320
eV/atom
Volume/atom
18.17
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
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
108.872
GPa
GVRH
59.015
GPa
Young's Modulus E
149.951
GPa
Poisson Ratio ν
0.270
Pugh Ratio K/G
1.845
Vickers Hardness Est.
7.614
GPa
Ductility
Brittle
Anisotropy
0.857
Lame λ
69.529
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.806
Family
Ti-based Alloy
Matrix Element
Ti · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8570
Homogeneous Poisson ν
0.2700
Debye Temperature
343.3
K
Sound Velocity
3,032.1
m/s
Homogeneity
0.2700

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865900
Reference Citation

The crystal structure and related material properties of Ti3Tl were obtained from the Materials Project database (MP-ID: mp-865900, 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_Ti3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27372885
_cell_length_b   5.27372885
_cell_length_c   5.27372885
_cell_angle_alpha   134.82153112
_cell_angle_beta   134.82153112
_cell_angle_gamma   65.80762663
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Tl
_chemical_formula_sum   'Ti3 Tl1'
_cell_volume   72.68008195
_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  0.75000000  0.25000000  0.50000000  1.0
  Ti  Ti1  1  0.25000000  0.75000000  0.50000000  1.0
  Ti  Ti2  1  0.49999900  0.49999900  0.00000000  1.0
  Tl  Tl3  1  0.00000000  -0.00000000  0.00000000  1.0
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