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Ti2Cu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-622570 · Space group: P4/nmm (#129)

Basic Information

Formula
Ti2Cu3
MP-ID
mp-622570
Elements
2
Sites
10
Density
7.0168
g/cm³
Volume
135.54
ų
Cell a
3.1196
Å
Cell b
3.1196
Å
Cell c
13.9275
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
6.35 13.9275 24.6 (0,0,1)
12.71 6.9638 7.5 (0,0,2)
19.12 4.6425 14.6 (0,0,3)
25.58 3.4819 1.8 (0,0,4)
31.42 2.8470 1.2 (0,1,-2)
31.42 2.8470 1.2 (0,1,2)
31.42 2.8470 1.2 (1,0,2)
31.42 2.8470 1.2 (1,0,-2)
38.76 2.3235 1.1 (0,1,-4)
38.76 2.3235 1.1 (1,0,4)
38.76 2.3235 1.1 (0,1,4)
38.76 2.3234 1.1 (1,0,-4)
40.91 2.2059 100.0 (1,1,0)
40.91 2.2059 100.0 (1,-1,0)
43.56 2.0778 76.0 (0,1,-5)
43.56 2.0778 76.0 (1,0,5)
43.56 2.0778 76.0 (0,1,5)
43.56 2.0778 76.0 (1,0,-5)
45.53 1.9924 1.8 (1,1,-3)
45.53 1.9924 1.8 (1,1,3)
45.53 1.9924 1.8 (1,-1,3)
45.53 1.9924 1.8 (1,-1,-3)
48.91 1.8623 3.7 (0,1,-6)
48.91 1.8623 3.7 (1,0,6)
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Energy Properties

Formation Energy/atom
-0.12757
eV/atom
Energy/atom
-11.81075
eV/atom
Energy above Hull
0.0025
eV/atom
Uncorrected Energy
-11.8107
eV/atom
Volume/atom
13.55
ų
c/a Ratio
4.4645

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.8636
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006370
μB/ų

Elastic Properties

KVRH
130.158
GPa
GVRH
56.753
GPa
Young's Modulus E
148.653
GPa
Poisson Ratio ν
0.310
Pugh Ratio K/G
2.293
Vickers Hardness Est.
5.042
GPa
Ductility
Brittle
Anisotropy
2.878
Lame λ
92.323
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.875
Family
Cu-based Alloy
Matrix Element
Cu · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.8780
Homogeneous Poisson ν
0.3100
Debye Temperature
397.0
K
Sound Velocity
3,180.6
m/s
Homogeneity
0.3100

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-622570
Reference Citation

The crystal structure and related material properties of Ti2Cu3 were obtained from the Materials Project database (MP-ID: mp-622570, 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_Ti2Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11958153
_cell_length_b   3.11959700
_cell_length_c   13.92752275
_cell_angle_alpha   90.00018884
_cell_angle_beta   89.99984342
_cell_angle_gamma   89.99977519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Cu3
_chemical_formula_sum   'Ti4 Cu6'
_cell_volume   135.54038375
_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
  Ti  Ti0  1  0.25000830  0.24999996  0.43923634  1.0
  Ti  Ti1  1  0.24999270  0.25000186  0.85442809  1.0
  Ti  Ti2  1  0.75000792  0.74999829  0.56100389  1.0
  Ti  Ti3  1  0.74999619  0.75000005  0.14544160  1.0
  Cu  Cu4  1  0.25000113  0.24999523  0.04399080  1.0
  Cu  Cu5  1  0.24999915  0.24999966  0.24452782  1.0
  Cu  Cu6  1  0.25000510  0.24999902  0.66454977  1.0
  Cu  Cu7  1  0.74999688  0.75000254  0.75552257  1.0
  Cu  Cu8  1  0.74998887  0.75000420  0.95579241  1.0
  Cu  Cu9  1  0.75000176  0.75000118  0.33550672  1.0
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