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Ti2Cu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30599 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula
Ti2Cu3
MP-ID
mp-30599
Elements
2
Sites
5
Density
6.9711
g/cm³
Volume
68.21
ų
Cell a
3.1092
Å
Cell b
3.1092
Å
Cell c
7.3901
Å
α Angle
102.13
°
β Angle
102.13
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-

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
12.54 7.0565 6.3 (0,0,1)
25.24 3.5283 5.3 (0,0,2)
29.41 3.0366 1.7 (0,1,0)
29.41 3.0366 1.7 (1,0,0)
29.42 3.0362 3.3 (1,0,-1)
41.05 2.1986 60.1 (1,-1,0)
41.06 2.1984 60.0 (1,1,-1)
43.29 2.0902 50.0 (0,1,2)
43.29 2.0902 50.0 (1,0,2)
43.30 2.0896 100.0 (1,0,-3)
48.81 1.8660 2.0 (1,-1,2)
54.22 1.6919 1.4 (1,0,3)
54.23 1.6914 1.4 (1,0,-4)
59.46 1.5546 18.4 (0,2,-1)
59.46 1.5546 18.4 (2,0,-1)
66.22 1.4113 11.8 (0,0,5)
66.81 1.4003 1.2 (1,0,4)
66.83 1.4000 1.2 (1,0,-5)
76.34 1.2475 8.1 (1,2,1)
76.34 1.2475 8.1 (2,1,1)
76.34 1.2474 8.1 (1,-2,-2)
76.34 1.2474 8.1 (2,-1,2)
76.35 1.2473 8.1 (1,-2,3)
76.35 1.2473 8.1 (2,-1,-3)
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Energy Properties

Formation Energy/atom
-0.08935
eV/atom
Energy/atom
-11.77253
eV/atom
Energy above Hull
0.0407
eV/atom
Uncorrected Energy
-11.7725
eV/atom
Volume/atom
13.64
ų
c/a Ratio
2.3769

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.1874
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.017410
μB/ų

Elastic Properties

KVRH
139.182
GPa
GVRH
34.657
GPa
Young's Modulus E
96.003
GPa
Poisson Ratio ν
0.385
Pugh Ratio K/G
4.016
Vickers Hardness Est.
0.129
GPa
Ductility
Brittle
Anisotropy
14.886
Lame λ
116.077
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
0.849
Family
Cu-based Alloy
Matrix Element
Cu · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
14.8860
Homogeneous Poisson ν
0.3850
Debye Temperature
313.8
K
Sound Velocity
2,518.9
m/s
Homogeneity
0.3850

Related Tasks

Related computation task IDs (4)
aaaciwmk aaadrmjj aaaemcya aaafxhlr

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30599
Reference Citation

The crystal structure and related material properties of Ti2Cu3 were obtained from the Materials Project database (MP-ID: mp-30599, 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_Ti2Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.10916942
_cell_length_b   3.10916987
_cell_length_c   7.39013294
_cell_angle_alpha   102.12538514
_cell_angle_beta   102.12538499
_cell_angle_gamma   90.00499166
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Cu3
_chemical_formula_sum   'Ti2 Cu3'
_cell_volume   68.21481335
_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  0.60462376  0.60462376  0.20920219  1.0
  Ti  Ti1  1  0.39539170  0.39539170  0.79081592  1.0
  Cu  Cu2  1  0.79420595  0.79420595  0.58846308  1.0
  Cu  Cu3  1  0.20579295  0.20579295  0.41151784  1.0
  Cu  Cu4  1  -0.00001435  -0.00001435  0.00000097  1.0
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