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Tl3H

Traditional Materials TRA

MP-ID: mp-971835 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl3H
MP-ID
mp-971835
Elements
2
Sites
4
Density
9.4623
g/cm³
Volume
107.78
ų
Cell a
5.9616
Å
Cell b
5.9616
Å
Cell c
5.9616
Å
α Angle
134.02
°
β Angle
134.02
°
γ Angle
67.06
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
17.85 4.9696 11.7 (1,1,-1)
21.07 4.2171 31.9 (1,0,0)
27.08 3.2930 8.7 (0,0,1)
32.62 2.7451 100.0 (1,1,0)
33.19 2.6996 10.4 (2,1,-1)
36.15 2.4848 19.1 (2,2,-2)
38.67 2.3285 31.8 (1,-1,1)
42.89 2.1085 5.2 (2,0,0)
44.44 2.0384 9.4 (1,0,1)
45.74 1.9835 4.4 (2,2,-1)
49.88 1.8282 3.4 (3,2,-2)
51.85 1.7632 6.1 (2,1,0)
53.97 1.6991 24.6 (3,1,-1)
55.84 1.6465 11.1 (0,0,2)
59.11 1.5630 2.1 (1,1,1)
60.35 1.5338 1.9 (2,-1,1)
62.79 1.4798 15.7 (3,3,-2)
63.13 1.4727 1.7 (1,-1,2)
64.84 1.4380 3.1 (3,2,-1)
66.18 1.4120 26.8 (2,0,1)
66.52 1.4057 1.5 (3,0,0)
68.34 1.3725 12.2 (2,2,0)
69.17 1.3582 1.3 (4,3,-3)
69.66 1.3498 1.3 (4,2,-2)
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Energy Properties

Formation Energy/atom
0.39749
eV/atom
Energy/atom
-40.35077
eV/atom
Energy above Hull
0.3975
eV/atom
Uncorrected Energy
-2.1779
eV/atom
Volume/atom
26.94
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 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
0.441
Family
Binary Alloy
Matrix Element
Tl · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-971835
Reference Citation

The crystal structure and related material properties of Tl3H were obtained from the Materials Project database (MP-ID: mp-971835, 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_Tl3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96157646
_cell_length_b   5.96157646
_cell_length_c   5.96157646
_cell_angle_alpha   134.01800982
_cell_angle_beta   134.01800982
_cell_angle_gamma   67.05987996
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3H
_chemical_formula_sum   'Tl3 H1'
_cell_volume   107.77896114
_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
  Tl  Tl0  1  0.75000000  0.25000000  0.50000000  1.0
  Tl  Tl1  1  0.25000000  0.75000000  0.50000000  1.0
  Tl  Tl2  1  0.50000000  0.50000000  0.00000000  1.0
  H  H3  1  0.00000000  0.00000000  0.00000000  1.0
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