Navigation

HEAS Data Platform · Materials Science Database

TiRu

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-592 · Space group: Pm-3m (#221)

Basic Information

Formula
TiRu
MP-ID
mp-592
Elements
2
Sites
2
Density
8.5510
g/cm³
Volume
28.92
ų
Cell a
3.0696
Å
Cell b
3.0696
Å
Cell c
3.0696
Å
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
Cubic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 6)
2θd (Å)Ihkl
29.09 3.0696 18.3 (1,0,0)
41.61 2.1705 100.0 (1,1,0)
51.57 1.7722 5.2 (1,1,1)
60.30 1.5348 15.9 (2,0,0)
68.33 1.3728 6.9 (2,1,0)
75.93 1.2532 31.2 (2,1,1)
Get direct link

Energy Properties

Formation Energy/atom
-0.83974
eV/atom
Energy/atom
-20.02089
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.0209
eV/atom
Volume/atom
14.46
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
215.387
GPa
GVRH
108.631
GPa
Young's Modulus E
278.990
GPa
Poisson Ratio ν
0.284
Pugh Ratio K/G
1.983
Vickers Hardness Est.
10.940
GPa
Ductility
Brittle
Anisotropy
0.335
Lame λ
142.966
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.789
Family
Ti-based Alloy
Matrix Element
Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3350
Homogeneous Poisson ν
0.2840
Debye Temperature
485.4
K
Sound Velocity
3,973.3
m/s
Homogeneity
0.2840

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-592
Reference Citation

The crystal structure and related material properties of TiRu were obtained from the Materials Project database (MP-ID: mp-592, 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_TiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06957001
_cell_length_b   3.06957001
_cell_length_c   3.06957001
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu
_chemical_formula_sum   'Ti1 Ru1'
_cell_volume   28.92228686
_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  0.50000000  1.0
Get direct link