CaTiNi(PO4)3

High-Entropy Materials HEA

MP-ID: mp-1044432 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

CaTiNi(PO4)3

MP-ID

mp-1044432

Elements

Sites

Density

3.0230

g/cm³

Volume

474.11

Å³

Cell a

8.8475

Cell b

8.8475

Cell c

8.8475

α Angle

58.61

β Angle

58.61

γ Angle

58.61

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
14.31	6.1876	5.8	(1,1,0)
20.08	4.4218	16.2	(2,1,1)
20.51	4.3302	62.7	(1,0,-1)
23.89	3.7242	100.0	(2,1,0)
25.10	3.5477	7.5	(2,0,0)
28.86	3.0938	18.9	(2,2,0)
31.83	2.8113	15.5	(2,0,-1)
32.07	2.7906	11.5	(3,1,2)
32.07	2.7906	57.5	(3,2,1)
32.63	2.7443	2.8	(2,1,-1)
34.89	2.5713	1.3	(3,3,2)
35.67	2.5173	2.0	(3,1,0)
35.92	2.5000	27.4	(2,-1,-1)
40.81	2.2109	4.3	(4,2,2)
42.62	2.1212	4.4	(4,3,2)
43.06	2.1006	1.3	(2,4,1)
43.60	2.0757	3.2	(3,1,-1)
43.90	2.0625	5.7	(4,1,1)
46.10	1.9691	19.9	(4,3,1)
46.71	1.9445	1.6	(3,2,-1)
48.12	1.8910	1.4	(4,4,2)
48.45	1.8790	1.5	(4,1,0)
48.91	1.8621	24.7	(4,2,0)
49.31	1.8481	2.0	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.75623

eV/atom

Energy/atom

-7.82862

eV/atom

Energy above Hull

0.0399

eV/atom

Uncorrected Energy

-7.2295

eV/atom

Volume/atom

13.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004220

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

0.0847

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.159%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7976

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.613

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachldf aaaecowq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044432

Reference Citation

The crystal structure and related material properties of CaTiNi(PO4)3 were obtained from the Materials Project database (MP-ID: mp-1044432, 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_CaTiNi(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84750821
_cell_length_b   8.84750770
_cell_length_c   8.84750802
_cell_angle_alpha   58.60570827
_cell_angle_beta   58.60571228
_cell_angle_gamma   58.60571637
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiNi(PO4)3
_chemical_formula_sum   'Ca2 Ti2 Ni2 P6 O24'
_cell_volume   474.10948035
_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  0.99679500  0.99679500  0.99679500  1.0
  Ca  Ca1  1  0.49679500  0.49679500  0.49679500  1.0
  Ti  Ti2  1  0.14739500  0.14739500  0.14739500  1.0
  Ti  Ti3  1  0.64739500  0.64739500  0.64739500  1.0
  Ni  Ni4  1  0.35346600  0.35346600  0.35346600  1.0
  Ni  Ni5  1  0.85346600  0.85346600  0.85346600  1.0
  P  P6  1  0.03997700  0.46123700  0.75102500  1.0
  P  P7  1  0.46123700  0.75102500  0.03997700  1.0
  P  P8  1  0.75102500  0.03997700  0.46123700  1.0
  P  P9  1  0.25102500  0.96123700  0.53997700  1.0
  P  P10  1  0.53997700  0.25102500  0.96123700  1.0
  P  P11  1  0.96123700  0.53997700  0.25102500  1.0
  O  O12  1  0.12223300  0.51408500  0.29039500  1.0
  O  O13  1  0.29039500  0.12223300  0.51408500  1.0
  O  O14  1  0.05539800  0.27245000  0.92181200  1.0
  O  O15  1  0.51408500  0.29039500  0.12223300  1.0
  O  O16  1  0.01408500  0.62223300  0.79039500  1.0
  O  O17  1  0.22542100  0.43759700  0.58311900  1.0
  O  O18  1  0.27245000  0.92181200  0.05539800  1.0
  O  O19  1  0.43759700  0.58311900  0.22542100  1.0
  O  O20  1  0.20686300  0.00003200  0.37069800  1.0
  O  O21  1  0.58311900  0.22542100  0.43759700  1.0
  O  O22  1  0.08311900  0.93759700  0.72542100  1.0
  O  O23  1  0.37069800  0.20686300  0.00003200  1.0
  O  O24  1  0.62223300  0.79039500  0.01408500  1.0
  O  O25  1  0.92181200  0.05539800  0.27245000  1.0
  O  O26  1  0.42181200  0.77245000  0.55539800  1.0
  O  O27  1  0.79039500  0.01408500  0.62223300  1.0
  O  O28  1  0.55539800  0.42181200  0.77245000  1.0
  O  O29  1  0.72542100  0.08311900  0.93759700  1.0
  O  O30  1  0.77245000  0.55539800  0.42181200  1.0
  O  O31  1  0.00003200  0.37069800  0.20686300  1.0
  O  O32  1  0.50003200  0.70686300  0.87069800  1.0
  O  O33  1  0.93759700  0.72542100  0.08311900  1.0
  O  O34  1  0.70686300  0.87069800  0.50003200  1.0
  O  O35  1  0.87069800  0.50003200  0.70686300  1.0

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