MgTiNi(PO4)3

High-Entropy Materials HEA

MP-ID: mp-1044226 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

MgTiNi(PO4)3

MP-ID

mp-1044226

Elements

Sites

Density

3.1081

g/cm³

Volume

444.27

Å³

Cell a

8.5099

Cell b

8.5099

Cell c

8.5099

α Angle

60.86

β Angle

60.86

γ Angle

60.86

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
14.63	6.0557	10.8	(1,1,0)
20.61	4.3104	73.1	(1,0,-1)
20.88	4.2542	40.8	(2,1,1)
24.35	3.6561	100.0	(2,0,1)
24.35	3.6561	50.0	(2,1,0)
25.36	3.5117	8.1	(2,0,0)
25.81	3.4513	1.2	(2,2,2)
29.50	3.0279	31.4	(2,2,0)
32.01	2.7960	23.6	(2,0,-1)
32.90	2.7225	1.9	(2,1,-1)
33.26	2.6941	67.0	(3,2,1)
36.09	2.4886	38.4	(2,-1,-1)
36.26	2.4777	13.8	(3,1,0)
38.61	2.3320	2.1	(3,2,0)
42.50	2.1271	2.4	(2,2,4)
42.50	2.1271	4.8	(4,2,2)
44.02	2.0573	1.3	(3,-1,1)
44.02	2.0573	2.6	(3,1,-1)
44.36	2.0419	1.2	(4,1,2)
44.63	2.0305	1.6	(3,0,-1)
44.64	2.0298	6.8	(4,3,2)
44.90	2.0186	2.3	(3,0,3)
45.45	1.9954	2.2	(4,3,3)
47.28	1.9226	2.7	(3,-1,2)

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Energy Properties

Formation Energy/atom

-2.66633

eV/atom

Energy/atom

-7.71789

eV/atom

Energy above Hull

0.0497

eV/atom

Uncorrected Energy

-7.1187

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004500

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

0.0852

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.747%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7587

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.308

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkul aaadziux

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044226

Reference Citation

The crystal structure and related material properties of MgTiNi(PO4)3 were obtained from the Materials Project database (MP-ID: mp-1044226, 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_MgTiNi(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50992151
_cell_length_b   8.50992151
_cell_length_c   8.50992170
_cell_angle_alpha   60.86427130
_cell_angle_beta   60.86427130
_cell_angle_gamma   60.86427601
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiNi(PO4)3
_chemical_formula_sum   'Mg2 Ti2 Ni2 P6 O24'
_cell_volume   444.26561800
_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
  Mg  Mg0  1  0.99634200  0.99634200  0.99634200  1.0
  Mg  Mg1  1  0.49634200  0.49634200  0.49634200  1.0
  Ti  Ti2  1  0.14391300  0.14391300  0.14391300  1.0
  Ti  Ti3  1  0.64391300  0.64391300  0.64391300  1.0
  Ni  Ni4  1  0.35671000  0.35671000  0.35671000  1.0
  Ni  Ni5  1  0.85671000  0.85671000  0.85671000  1.0
  P  P6  1  0.74926800  0.45685700  0.04585400  1.0
  P  P7  1  0.04585400  0.74926800  0.45685700  1.0
  P  P8  1  0.45685700  0.04585400  0.74926800  1.0
  P  P9  1  0.54585400  0.95685700  0.24926800  1.0
  P  P10  1  0.95685700  0.24926800  0.54585400  1.0
  P  P11  1  0.24926800  0.54585400  0.95685700  1.0
  O  O12  1  0.30930900  0.51275100  0.11386700  1.0
  O  O13  1  0.51275100  0.11386700  0.30930900  1.0
  O  O14  1  0.91105800  0.25902000  0.05429200  1.0
  O  O15  1  0.11386700  0.30930900  0.51275100  1.0
  O  O16  1  0.80930900  0.61386700  0.01275100  1.0
  O  O17  1  0.58853700  0.44163000  0.24056000  1.0
  O  O18  1  0.05429200  0.91105800  0.25902000  1.0
  O  O19  1  0.24056000  0.58853700  0.44163000  1.0
  O  O20  1  0.38017300  0.00535600  0.18450200  1.0
  O  O21  1  0.44163000  0.24056000  0.58853700  1.0
  O  O22  1  0.74056000  0.94163000  0.08853700  1.0
  O  O23  1  0.00535600  0.18450200  0.38017300  1.0
  O  O24  1  0.01275100  0.80930900  0.61386700  1.0
  O  O25  1  0.25902000  0.05429200  0.91105800  1.0
  O  O26  1  0.55429200  0.75902000  0.41105800  1.0
  O  O27  1  0.61386700  0.01275100  0.80930900  1.0
  O  O28  1  0.75902000  0.41105800  0.55429200  1.0
  O  O29  1  0.94163000  0.08853700  0.74056000  1.0
  O  O30  1  0.41105800  0.55429200  0.75902000  1.0
  O  O31  1  0.18450200  0.38017300  0.00535600  1.0
  O  O32  1  0.88017300  0.68450200  0.50535600  1.0
  O  O33  1  0.08853700  0.74056000  0.94163000  1.0
  O  O34  1  0.50535600  0.88017300  0.68450200  1.0
  O  O35  1  0.68450200  0.50535600  0.88017300  1.0

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