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Tl

Traditional Materials TRA

MP-ID: mp-972351 · Space group: R-3m (#166)

Basic Information

Formula
Tl
MP-ID
mp-972351
Elements
1
Sites
3
Density
11.2441
g/cm³
Volume
90.55
ų
Cell a
3.5621
Å
Cell b
3.5621
Å
Cell c
8.4932
Å
α Angle
77.90
°
β Angle
102.10
°
γ Angle
120.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
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
29.17 3.0611 21.1 (1,0,0)
29.17 3.0611 21.1 (0,1,0)
29.17 3.0611 21.1 (1,-1,-1)
29.85 2.9931 8.1 (1,0,-1)
29.85 2.9931 8.1 (0,1,1)
29.85 2.9931 8.1 (1,-1,0)
32.44 2.7601 53.6 (1,0,1)
32.44 2.7601 53.6 (0,1,-1)
32.44 2.7601 53.6 (1,-1,-2)
32.60 2.7468 76.6 (0,0,3)
34.26 2.6172 50.0 (1,0,-2)
34.26 2.6172 100.0 (0,1,2)
38.76 2.3233 4.5 (1,0,2)
38.76 2.3233 4.5 (0,1,-2)
38.76 2.3233 4.5 (1,-1,-3)
41.36 2.1832 13.4 (1,0,-3)
41.36 2.1832 6.7 (1,-1,2)
47.11 1.9291 7.1 (1,0,3)
47.11 1.9291 7.1 (0,1,-3)
47.11 1.9291 7.1 (1,-1,-4)
50.23 1.8165 1.7 (1,0,-4)
50.23 1.8165 3.4 (0,1,4)
51.30 1.7811 22.0 (1,1,0)
51.30 1.7811 22.0 (2,-1,-1)
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Energy Properties

Formation Energy/atom
0.00883
eV/atom
Energy/atom
-53.17048
eV/atom
Energy above Hull
0.0088
eV/atom
Uncorrected Energy
-53.1705
eV/atom
Volume/atom
30.18
ų
c/a Ratio
2.3843

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.567
Family
Pure Metal
Matrix Element
Tl · 1.000

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-972351
Reference Citation

The crystal structure and related material properties of Tl were obtained from the Materials Project database (MP-ID: mp-972351, 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_Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56210431
_cell_length_b   3.56210307
_cell_length_c   8.49317320
_cell_angle_alpha   77.89500681
_cell_angle_beta   102.10499286
_cell_angle_gamma   119.99996893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl
_chemical_formula_sum   Tl3
_cell_volume   90.55096032
_cell_formula_units_Z   3
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
  Tl  Tl0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Tl  Tl1  1  0.77906001  0.22094099  0.33717803  1.0
  Tl  Tl2  1  0.22094099  0.77905901  0.66282197  1.0
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