Navigation

HEAS Data Platform · Materials Science Database

TiCu3O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1101124 · Space group: P-3m1 (#164)

Basic Information

Formula
TiCu3O4
MP-ID
mp-1101124
Elements
3
Sites
8
Density
0.4291
g/cm³
Volume
1,170.66
ų
Cell a
11.2785
Å
Cell b
11.2785
Å
Cell c
10.6268
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.31 7.1913 76.5 (1,0,-1,1)
15.71 5.6392 100.0 (2,-1,-1,0)
19.01 4.6675 35.4 (1,0,-1,2)
20.01 4.4375 25.5 (2,0,-2,1)
24.76 3.5956 18.7 (2,0,-2,2)
25.54 3.4873 27.9 (3,-1,-2,1)
26.77 3.3300 2.1 (1,0,-1,3)
27.39 3.2558 25.7 (3,0,-3,0)
29.46 3.0318 24.0 (3,-1,-2,2)
31.19 2.8674 1.5 (2,0,-2,3)
31.74 2.8196 17.2 (4,-2,-2,0)
33.74 2.6567 2.0 (0,0,0,4)
34.16 2.6250 12.7 (4,-1,-3,1)
35.00 2.5636 1.3 (1,0,-1,4)
35.11 2.5560 2.3 (3,-1,-2,3)
37.26 2.4134 12.7 (4,-1,-3,2)
37.42 2.4033 9.1 (2,-1,-1,4)
37.80 2.3798 4.7 (4,0,-4,1)
40.66 2.2188 4.9 (4,0,-4,2)
41.17 2.1926 7.3 (5,-2,-3,1)
41.89 2.1564 1.4 (3,-1,-2,4)
42.41 2.1314 14.6 (5,-1,-4,0)
43.58 2.0768 2.4 (1,0,-1,5)
43.85 2.0647 7.8 (5,-2,-3,2)
Get direct link

Energy Properties

Formation Energy/atom
1.22984
eV/atom
Energy/atom
-3.76828
eV/atom
Energy above Hull
3.0228
eV/atom
Uncorrected Energy
-3.4248
eV/atom
Volume/atom
146.33
ų
c/a Ratio
0.9422

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.0000
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.005980
μB/ų

Elastic Properties

Elastic data not available

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
C
Score
0.330
Family
O-rich Multi-Component
Matrix Element
O · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1101124
Reference Citation

The crystal structure and related material properties of TiCu3O4 were obtained from the Materials Project database (MP-ID: mp-1101124, 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   11.27845205
_cell_length_b   11.27845205
_cell_length_c   10.62676600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000027
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu3O4
_chemical_formula_sum   'Ti1 Cu3 O4'
_cell_volume   1170.65990147
_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
  Cu  Cu1  1  0.33333300  0.66666700  0.25001600  1.0
  Cu  Cu2  1  0.66666700  0.33333300  0.74998400  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.50000000  1.0
  O  O4  1  0.33333300  0.66666700  0.09349500  1.0
  O  O5  1  0.33333300  0.66666700  0.40654800  1.0
  O  O6  1  0.66666700  0.33333300  0.59345200  1.0
  O  O7  1  0.66666700  0.33333300  0.90650500  1.0
Get direct link