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Tl3Ru

Traditional Materials TRA

MP-ID: mp-980038 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Tl3Ru
MP-ID
mp-980038
Elements
2
Sites
8
Density
12.6961
g/cm³
Volume
186.83
ų
Cell a
6.3810
Å
Cell b
6.3810
Å
Cell c
5.2983
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
2θd (Å)Ihkl
23.26 3.8244 8.0 (1,0,-1,1)
27.97 3.1905 2.4 (2,-1,-1,0)
32.40 2.7631 23.2 (2,0,-2,0)
33.84 2.6491 27.8 (0,0,0,2)
36.68 2.4499 100.0 (2,0,-2,1)
43.32 2.0887 1.6 (3,-1,-2,0)
44.45 2.0381 1.5 (2,-1,-1,2)
47.55 1.9122 16.1 (2,0,-2,2)
56.07 1.6402 1.6 (3,-1,-2,2)
57.80 1.5953 11.9 (4,-2,-2,0)
57.80 1.5953 5.9 (2,2,-4,0)
62.41 1.4881 21.6 (2,0,-2,3)
67.84 1.3815 2.7 (4,0,-4,0)
68.68 1.3666 21.3 (4,-2,-2,2)
70.43 1.3368 4.9 (4,-4,0,1)
70.43 1.3368 9.8 (4,0,-4,1)
71.19 1.3246 3.3 (0,0,0,4)
77.40 1.2330 1.4 (5,-2,-3,1)
78.00 1.2250 3.7 (4,0,-4,2)
80.40 1.1944 3.5 (2,0,-2,4)
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Energy Properties

Formation Energy/atom
0.65273
eV/atom
Energy/atom
-45.58789
eV/atom
Energy above Hull
0.6527
eV/atom
Uncorrected Energy
-3.4379
eV/atom
Volume/atom
23.35
ų
c/a Ratio
0.8303

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.6992
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.009090
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
0.521
Family
Binary Alloy
Matrix Element
Tl · 0.750

Related Tasks

Related computation task IDs (5)
aaadqeha aaadvtis aaaeddlh aaaepmtn aaafayzx

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-980038
Reference Citation

The crystal structure and related material properties of Tl3Ru were obtained from the Materials Project database (MP-ID: mp-980038, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Tl3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38099631
_cell_length_b   6.38099631
_cell_length_c   5.29824600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000326
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Ru
_chemical_formula_sum   'Tl6 Ru2'
_cell_volume   186.82703603
_cell_formula_units_Z   2
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  0.17240000  0.34480000  0.25000000  1.0
  Tl  Tl1  1  0.65520000  0.82760000  0.25000000  1.0
  Tl  Tl2  1  0.17240000  0.82760000  0.25000000  1.0
  Tl  Tl3  1  0.82760000  0.65520000  0.75000000  1.0
  Tl  Tl4  1  0.34480000  0.17240000  0.75000000  1.0
  Tl  Tl5  1  0.82760000  0.17240000  0.75000000  1.0
  Ru  Ru6  1  0.33333300  0.66666700  0.75000000  1.0
  Ru  Ru7  1  0.66666700  0.33333300  0.25000000  1.0
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