TiCu(PO4)2

High-Entropy Materials HEA

MP-ID: mp-756467 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

TiCu(PO4)2

MP-ID

mp-756467

Elements

Sites

Density

3.3398

g/cm³

Volume

449.50

Å³

Cell a

8.5853

Cell b

8.5853

Cell c

8.5853

α Angle

60.20

β Angle

60.20

γ Angle

60.20

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.60	7.0276	1.2	(1,0,0)
14.57	6.0799	3.8	(1,1,0)
20.63	4.3057	89.8	(1,0,-1)
20.69	4.2926	4.8	(2,1,1)
24.27	3.6674	100.0	(2,1,0)
25.35	3.5138	20.7	(2,0,0)
29.38	3.0400	7.2	(2,2,0)
32.04	2.7937	5.5	(2,-1,0)
32.04	2.7937	10.9	(2,0,-1)
32.90	2.7224	9.5	(2,1,-1)
32.98	2.7157	77.6	(3,2,1)
36.13	2.4859	37.1	(2,-1,-1)
36.28	2.4758	1.9	(3,2,3)
41.97	2.1529	1.7	(2,0,-2)
42.10	2.1463	3.2	(2,2,4)
42.10	2.1463	6.3	(4,2,2)
44.01	2.0577	3.1	(3,1,-1)
44.09	2.0541	1.2	(4,2,1)
44.15	2.0513	5.3	(4,3,2)
44.65	2.0294	1.1	(3,0,-1)
44.72	2.0266	7.2	(4,1,1)
47.32	1.9209	33.2	(4,3,1)
49.10	1.8555	3.8	(4,1,0)
49.66	1.8357	1.2	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.57222

eV/atom

Energy/atom

-7.77300

eV/atom

Energy above Hull

0.0525

eV/atom

Uncorrected Energy

-7.3150

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9865

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

0.0621

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.553%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7168

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.939

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwuru aaaczdow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756467

Reference Citation

The crystal structure and related material properties of TiCu(PO4)2 were obtained from the Materials Project database (MP-ID: mp-756467, 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…

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Raw CIF Data

# generated using pymatgen
data_TiCu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58531843
_cell_length_b   8.58531843
_cell_length_c   8.58531875
_cell_angle_alpha   60.20147293
_cell_angle_beta   60.20147293
_cell_angle_gamma   60.20147531
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu(PO4)2
_chemical_formula_sum   'Ti3 Cu3 P6 O24'
_cell_volume   449.50137058
_cell_formula_units_Z   3
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  0.64341500  0.64341500  0.64341500  1.0
  Ti  Ti1  1  0.85734600  0.85734600  0.85734600  1.0
  Ti  Ti2  1  0.35665800  0.35665800  0.35665800  1.0
  Cu  Cu3  1  0.00275000  0.00275000  0.00275000  1.0
  Cu  Cu4  1  0.14479200  0.14479200  0.14479200  1.0
  Cu  Cu5  1  0.50053900  0.50053900  0.50053900  1.0
  P  P6  1  0.53908500  0.95886600  0.24843600  1.0
  P  P7  1  0.24843600  0.53908500  0.95886600  1.0
  P  P8  1  0.95886600  0.24843600  0.53908500  1.0
  P  P9  1  0.04210200  0.75323800  0.45515400  1.0
  P  P10  1  0.75323800  0.45515400  0.04210200  1.0
  P  P11  1  0.45515400  0.04210200  0.75323800  1.0
  O  O12  1  0.30629200  0.49783600  0.12409900  1.0
  O  O13  1  0.12409900  0.30629200  0.49783600  1.0
  O  O14  1  0.49783600  0.12409900  0.30629200  1.0
  O  O15  1  0.73585200  0.94429500  0.08435900  1.0
  O  O16  1  0.38366800  0.98509000  0.19472500  1.0
  O  O17  1  0.56316900  0.76603600  0.41572800  1.0
  O  O18  1  0.08435900  0.73585200  0.94429500  1.0
  O  O19  1  0.41572800  0.56316900  0.76603600  1.0
  O  O20  1  0.99922300  0.80884500  0.62194300  1.0
  O  O21  1  0.76603600  0.41572800  0.56316900  1.0
  O  O22  1  0.05169500  0.91631500  0.26357900  1.0
  O  O23  1  0.80884500  0.62194300  0.99922300  1.0
  O  O24  1  0.19472500  0.38366800  0.98509000  1.0
  O  O25  1  0.94429500  0.08435900  0.73585200  1.0
  O  O26  1  0.23376600  0.58495200  0.44386100  1.0
  O  O27  1  0.98509000  0.19472500  0.38366800  1.0
  O  O28  1  0.58495200  0.44386100  0.23376600  1.0
  O  O29  1  0.91631500  0.26357900  0.05169500  1.0
  O  O30  1  0.44386100  0.23376600  0.58495200  1.0
  O  O31  1  0.62194300  0.99922300  0.80884500  1.0
  O  O32  1  0.26357900  0.05169500  0.91631500  1.0
  O  O33  1  0.50268600  0.87865900  0.69093400  1.0
  O  O34  1  0.87865900  0.69093400  0.50268600  1.0
  O  O35  1  0.69093400  0.50268600  0.87865900  1.0

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