CaTiCu(PO4)3

High-Entropy Materials HEA

MP-ID: mp-1043730 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

CaTiCu(PO4)3

MP-ID

mp-1043730

Elements

Sites

Density

3.0947

g/cm³

Volume

468.33

Å³

Cell a

8.8052

Cell b

8.8052

Cell c

8.8052

α Angle

58.69

β Angle

58.69

γ Angle

58.69

Space Group

R3c

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
14.37	6.1625	6.6	(1,1,0)
14.37	6.1625	6.6	(1,0,1)
14.37	6.1625	6.6	(0,1,1)
20.18	4.4009	18.5	(2,1,1)
20.18	4.4009	18.5	(1,2,1)
20.18	4.4009	18.5	(1,1,2)
20.58	4.3155	67.0	(1,0,-1)
20.58	4.3155	67.0	(0,1,-1)
20.58	4.3155	67.0	(1,-1,0)
23.99	3.7095	50.0	(2,1,0)
23.99	3.7095	100.0	(2,0,1)
23.99	3.7095	50.0	(0,1,2)
23.99	3.7095	50.0	(1,0,2)
23.99	3.7095	50.0	(0,2,1)
25.19	3.5349	7.8	(2,0,0)
25.19	3.5349	7.8	(0,0,2)
25.19	3.5349	7.8	(0,2,0)
28.98	3.0813	20.6	(2,2,0)
28.98	3.0812	20.6	(2,0,2)
28.98	3.0812	20.6	(0,2,2)
31.94	2.8017	8.0	(2,0,-1)
31.94	2.8017	8.0	(1,0,-2)
31.94	2.8017	16.0	(2,-1,0)
31.94	2.8017	8.0	(0,2,-1)

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Energy Properties

Formation Energy/atom

-2.70806

eV/atom

Energy/atom

-7.68707

eV/atom

Energy above Hull

0.0375

eV/atom

Uncorrected Energy

-7.2291

eV/atom

Volume/atom

13.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9831

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008500

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

1.0507

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7352

J/mol·K

Ω Parameter

0.0821

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.317%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7983

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.624

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkcj aaaefyzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043730

Reference Citation

The crystal structure and related material properties of CaTiCu(PO4)3 were obtained from the Materials Project database (MP-ID: mp-1043730, 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_CaTiCu(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80521135
_cell_length_b   8.80519818
_cell_length_c   8.80519570
_cell_angle_alpha   58.69459216
_cell_angle_beta   58.69461433
_cell_angle_gamma   58.69452204
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiCu(PO4)3
_chemical_formula_sum   'Ca2 Ti2 Cu2 P6 O24'
_cell_volume   468.32877837
_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
  Ca  Ca0  1  0.99654600  0.99654700  0.99654800  1.0
  Ca  Ca1  1  0.49654600  0.49654400  0.49654400  1.0
  Ti  Ti2  1  0.14606000  0.14606300  0.14606200  1.0
  Ti  Ti3  1  0.64605900  0.64606100  0.64605800  1.0
  Cu  Cu4  1  0.35236100  0.35236100  0.35236100  1.0
  Cu  Cu5  1  0.85236700  0.85236400  0.85236600  1.0
  P  P6  1  0.03938900  0.46086300  0.75124500  1.0
  P  P7  1  0.46086200  0.75124600  0.03938900  1.0
  P  P8  1  0.75124500  0.03938900  0.46086200  1.0
  P  P9  1  0.25123800  0.96084900  0.53940300  1.0
  P  P10  1  0.53940300  0.25123800  0.96085000  1.0
  P  P11  1  0.96085000  0.53940300  0.25123800  1.0
  O  O12  1  0.12125300  0.51701700  0.29202400  1.0
  O  O13  1  0.29202200  0.12125400  0.51701700  1.0
  O  O14  1  0.05476200  0.27180600  0.92241700  1.0
  O  O15  1  0.51701700  0.29202500  0.12125300  1.0
  O  O16  1  0.01698000  0.62134300  0.79204400  1.0
  O  O17  1  0.22614400  0.43931000  0.58218800  1.0
  O  O18  1  0.27180500  0.92241700  0.05476200  1.0
  O  O19  1  0.43931200  0.58218700  0.22614500  1.0
  O  O20  1  0.20702700  0.99926100  0.37031100  1.0
  O  O21  1  0.58218800  0.22614400  0.43931000  1.0
  O  O22  1  0.08211500  0.93928800  0.72619800  1.0
  O  O23  1  0.37031000  0.20702700  0.99926200  1.0
  O  O24  1  0.62134300  0.79204200  0.01698000  1.0
  O  O25  1  0.92241600  0.05476200  0.27180500  1.0
  O  O26  1  0.42241700  0.77180200  0.55476300  1.0
  O  O27  1  0.79204500  0.01697800  0.62134300  1.0
  O  O28  1  0.55476500  0.42241500  0.77180300  1.0
  O  O29  1  0.72619700  0.08211600  0.93928500  1.0
  O  O30  1  0.77180100  0.55476600  0.42241500  1.0
  O  O31  1  0.99926300  0.37031100  0.20702700  1.0
  O  O32  1  0.49926400  0.70702900  0.87030800  1.0
  O  O33  1  0.93928500  0.72619700  0.08211600  1.0
  O  O34  1  0.70702800  0.87030600  0.49926400  1.0
  O  O35  1  0.87030800  0.49926300  0.70702800  1.0

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