TiRu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-998947 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

TiRu3

MP-ID

mp-998947

Elements

Sites

Density

10.1398

g/cm³

Volume

57.49

Å³

Cell a

3.8596

Cell b

3.8596

Cell c

3.8596

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
23.04	3.8596	8.0	(1,0,0)
32.82	2.7291	6.6	(1,1,0)
40.48	2.2283	100.0	(1,1,1)
47.09	1.9298	48.0	(2,0,0)
53.06	1.7261	3.5	(2,1,0)
58.58	1.5757	2.7	(2,1,1)
68.80	1.3646	29.7	(2,2,0)
73.63	1.2865	1.7	(2,2,1)
78.34	1.2205	1.2	(3,1,0)
82.98	1.1637	35.1	(3,1,1)
87.57	1.1142	10.4	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.24663

eV/atom

Energy/atom

-22.54947

eV/atom

Energy above Hull

0.1732

eV/atom

Uncorrected Energy

-9.1380

eV/atom

Volume/atom

14.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

247.859

GPa

G_VRH

100.073

GPa

Young's Modulus E

264.607

GPa

Poisson Ratio ν

0.322

Pugh Ratio K/G

2.477

Vickers Hardness Est.

7.242

GPa

Ductility

Brittle

Anisotropy

0.748

Lame λ

181.144

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Binary Alloy

Matrix Element

Ru · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7480

Homogeneous Poisson ν

0.3220

Debye Temperature

430.8

Sound Velocity

3,519.0

m/s

Homogeneity

0.3220

Related Tasks

Related computation task IDs (5)

aaacirmo aaadctfm aaaduqyg aaaetsns aaafyicb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998947

Reference Citation

The crystal structure and related material properties of TiRu3 were obtained from the Materials Project database (MP-ID: mp-998947, 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…

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Raw CIF Data

# generated using pymatgen
data_TiRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85958400
_cell_length_b   3.85958400
_cell_length_c   3.85958400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu3
_chemical_formula_sum   'Ti1 Ru3'
_cell_volume   57.49386330
_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
  Ti  Ti0  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru1  1  0.50000000  0.50000000  0.00000000  1.0
  Ru  Ru2  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru3  1  0.00000000  0.50000000  0.50000000  1.0

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