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TmRu2

Traditional Materials TRA

MP-ID: mp-1101770 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
TmRu2
MP-ID
mp-1101770
Elements
2
Sites
12
Density
11.6709
g/cm³
Volume
211.19
ų
Cell a
5.2443
Å
Cell b
5.2443
Å
Cell c
8.8715
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.06
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 24)
2θd (Å)Ihkl
22.00 4.0410 1.1 (1,0,-1,1)
28.12 3.1738 1.7 (1,-1,0,2)
28.13 3.1725 3.4 (1,0,-1,2)
34.20 2.6222 46.9 (2,-1,-1,0)
34.22 2.6200 23.4 (1,1,-2,0)
36.25 2.4784 49.1 (1,-1,0,3)
36.26 2.4778 98.1 (1,0,-1,3)
39.68 2.2715 6.6 (2,-2,0,0)
39.71 2.2696 13.2 (2,0,-2,0)
39.94 2.2573 100.0 (2,-1,-1,2)
39.97 2.2559 49.9 (1,1,-2,2)
40.68 2.2179 18.1 (0,0,0,4)
41.02 2.2005 37.2 (2,-2,0,1)
41.05 2.1988 74.2 (2,0,-2,1)
44.83 2.0218 4.0 (2,-2,0,2)
44.86 2.0205 8.0 (2,0,-2,2)
45.51 1.9931 4.8 (1,-1,0,4)
45.52 1.9927 9.7 (1,0,-1,4)
55.61 1.6527 2.6 (1,-1,0,5)
55.62 1.6525 5.2 (1,0,-1,5)
57.56 1.6011 1.3 (3,-2,-1,2)
57.58 1.6006 1.3 (3,-1,-2,2)
57.62 1.5998 1.3 (2,1,-3,2)
61.21 1.5143 4.4 (3,-3,0,0)
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Energy Properties

Formation Energy/atom
-0.37801
eV/atom
Energy/atom
-8.05511
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.0551
eV/atom
Volume/atom
17.60
ų
c/a Ratio
1.6916

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0091
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
Ru · 0.667

Related Tasks

Related computation task IDs (1)
aaaeddgk

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1101770
Reference Citation

The crystal structure and related material properties of TmRu2 were obtained from the Materials Project database (MP-ID: mp-1101770, 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_TmRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24432396
_cell_length_b   5.24432396
_cell_length_c   8.87149800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.05509614
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmRu2
_chemical_formula_sum   'Tm4 Ru8'
_cell_volume   211.18605273
_cell_formula_units_Z   4
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
  Tm  Tm0  1  0.66665900  0.33334100  0.56673800  1.0
  Tm  Tm1  1  0.33334100  0.66665900  0.43326200  1.0
  Tm  Tm2  1  0.33334100  0.66665900  0.06673800  1.0
  Tm  Tm3  1  0.66665900  0.33334100  0.93326200  1.0
  Ru  Ru4  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru5  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru6  1  0.17126000  0.34269400  0.75000000  1.0
  Ru  Ru7  1  0.17143400  0.82856600  0.75000000  1.0
  Ru  Ru8  1  0.65730600  0.82874000  0.75000000  1.0
  Ru  Ru9  1  0.82874000  0.65730600  0.25000000  1.0
  Ru  Ru10  1  0.82856600  0.17143400  0.25000000  1.0
  Ru  Ru11  1  0.34269400  0.17126000  0.25000000  1.0
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