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HEAS Data Platform · Materials Science Database

Rb3Tl

Traditional Materials TRA

MP-ID: mp-974758 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb3Tl
MP-ID
mp-974758
Elements
2
Sites
4
Density
3.1453
g/cm³
Volume
243.27
ų
Cell a
7.6845
Å
Cell b
7.6845
Å
Cell c
7.6845
Å
α Angle
132.33
°
β Angle
132.33
°
γ Angle
69.71
°
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
14.04 6.3058 5.2 (1,1,-1)
15.91 5.5721 15.8 (1,0,-1)
20.22 4.3920 4.6 (1,-1,0)
24.70 3.6040 100.0 (2,0,-1)
25.59 3.4814 5.3 (2,1,-2)
28.31 3.1529 17.8 (2,2,-2)
28.75 3.1056 34.1 (1,-1,1)
32.13 2.7860 3.0 (2,0,-2)
33.02 2.7127 5.6 (2,-1,-1)
35.03 2.5613 2.4 (3,1,-2)
38.52 2.3370 1.9 (3,2,-3)
38.86 2.3175 3.7 (3,0,-2)
40.78 2.2125 26.4 (3,1,-3)
41.10 2.1960 12.9 (2,-2,0)
43.65 2.0738 1.4 (3,-1,-1)
44.34 2.0430 1.3 (2,-1,-2)
46.22 1.9642 1.2 (2,-2,1)
47.98 1.8960 16.5 (3,3,-4)
48.55 1.8753 31.8 (3,-1,-2)
48.77 1.8673 2.0 (4,1,-3)
50.66 1.8020 14.0 (4,0,-2)
53.70 1.7068 1.5 (3,-2,-1)
55.09 1.6671 1.4 (4,0,-3)
57.85 1.5940 1.2 (4,-1,-2)
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Energy Properties

Formation Energy/atom
0.06329
eV/atom
Energy/atom
-1.26498
eV/atom
Energy above Hull
0.1153
eV/atom
Uncorrected Energy
-1.2650
eV/atom
Volume/atom
60.82
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
0.6521
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002680
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rb · 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
0.564
Family
Binary Alloy
Matrix Element
Rb · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-974758
Reference Citation

The crystal structure and related material properties of Rb3Tl were obtained from the Materials Project database (MP-ID: mp-974758, 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_Rb3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68454146
_cell_length_b   7.68454146
_cell_length_c   7.68454146
_cell_angle_alpha   132.32621787
_cell_angle_beta   132.32621787
_cell_angle_gamma   69.71428666
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3Tl
_chemical_formula_sum   'Rb3 Tl1'
_cell_volume   243.26860711
_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
  Rb  Rb0  1  0.25000000  0.75000000  0.50000000  1.0
  Rb  Rb1  1  0.75000000  0.25000000  0.50000000  1.0
  Rb  Rb2  1  0.50000000  0.50000000  0.00000000  1.0
  Tl  Tl3  1  0.00000000  0.00000000  0.00000000  1.0
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