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TiCu3O4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-675755 · Space group: Cm (#8)

Basic Information

Formula
TiCu3O4
MP-ID
mp-675755
Elements
3
Sites
8
Density
4.8245
g/cm³
Volume
104.12
ų
Cell a
6.0899
Å
Cell b
6.0899
Å
Cell c
7.2644
Å
α Angle
55.72
°
β Angle
55.72
°
γ Angle
28.34
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.98 5.9132 36.5 (0,0,1)
15.61 5.6785 2.0 (1,1,1)
18.46 4.8063 44.7 (1,1,0)
24.53 3.6290 7.9 (1,1,2)
30.01 2.9779 91.8 (1,1,-1)
30.23 2.9566 17.8 (0,0,2)
30.98 2.8867 1.2 (2,2,1)
31.41 2.8482 34.6 (1,0,0)
31.51 2.8393 78.1 (2,2,2)
32.46 2.7583 73.8 (1,0,1)
37.33 2.4091 32.1 (1,0,-1)
37.42 2.4031 9.7 (2,2,0)
37.87 2.3760 26.7 (2,1,1)
37.97 2.3699 27.3 (1,1,3)
38.76 2.3231 2.1 (2,2,3)
40.00 2.2542 100.0 (1,0,2)
40.51 2.2271 9.5 (2,1,2)
41.36 2.1830 46.5 (2,1,0)
44.32 2.0436 18.7 (1,1,-2)
46.05 1.9711 11.5 (0,0,3)
46.18 1.9659 13.7 (3,3,2)
48.02 1.8948 6.6 (1,0,-2)
48.07 1.8928 3.4 (3,3,3)
48.45 1.8788 1.3 (2,1,3)
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Energy Properties

Formation Energy/atom
-1.70990
eV/atom
Energy/atom
-6.70802
eV/atom
Energy above Hull
0.0830
eV/atom
Uncorrected Energy
-6.3645
eV/atom
Volume/atom
13.01
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0022
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

KVRH
79.739
GPa
GVRH
26.249
GPa
Young's Modulus E
70.961
GPa
Poisson Ratio ν
0.352
Pugh Ratio K/G
3.038
Vickers Hardness Est.
0.687
GPa
Ductility
Brittle
Anisotropy
5.521
Lame λ
62.240
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.1221
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.223%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8224
smaller = more stable mixing
VEC
6.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.688
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.475
Family
O-rich Multi-Component
Matrix Element
O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.5210
Homogeneous Poisson ν
0.3520
Debye Temperature
359.3
K
Sound Velocity
2,623.1
m/s
Homogeneity
0.3520

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675755
Reference Citation

The crystal structure and related material properties of TiCu3O4 were obtained from the Materials Project database (MP-ID: mp-675755, 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_TiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08988543
_cell_length_b   6.08988543
_cell_length_c   7.26436837
_cell_angle_alpha   55.72359811
_cell_angle_beta   55.72359811
_cell_angle_gamma   28.34472682
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu3O4
_chemical_formula_sum   'Ti1 Cu3 O4'
_cell_volume   104.11866052
_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  0.69426300  0.69426300  0.12566200  1.0
  Cu  Cu1  1  0.00653000  0.00653000  0.97075000  1.0
  Cu  Cu2  1  0.33306700  0.33306700  0.35412500  1.0
  Cu  Cu3  1  0.94249900  0.94249900  0.59340900  1.0
  O  O4  1  0.88374200  0.88374200  0.89590800  1.0
  O  O5  1  0.19490800  0.19490800  0.30903800  1.0
  O  O6  1  0.46334000  0.46334000  0.41401800  1.0
  O  O7  1  0.14831900  0.14831900  0.00375800  1.0
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