MgTi3P3O13

High-Entropy Materials HEA

MP-ID: mp-1041140 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

MgTi3P3O13

MP-ID

mp-1041140

Elements

Sites

Density

3.1094

g/cm³

Volume

500.73

Å³

Cell a

6.4164

Cell b

7.7310

Cell c

10.2419

α Angle

80.26

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
8.76	10.0944	31.2	(0,0,1)
11.61	7.6197	4.3	(0,1,0)
13.32	6.6459	3.7	(0,1,1)
15.71	5.6402	6.0	(0,1,-1)
16.37	5.4151	24.6	(1,0,1)
17.57	5.0472	10.7	(0,0,2)
18.07	4.9080	13.7	(1,1,0)
19.38	4.5794	100.0	(0,1,2)
20.97	4.2362	6.1	(1,1,-1)
22.72	3.9141	41.1	(0,1,-2)
23.35	3.8098	51.2	(0,2,0)
23.52	3.7819	26.3	(0,2,1)
23.87	3.7274	12.1	(1,1,2)
26.36	3.3806	49.3	(0,2,-1)
26.49	3.3648	18.7	(0,0,3)
26.83	3.3230	8.4	(0,2,2)
27.10	3.2905	11.9	(0,1,3)
27.22	3.2759	6.4	(1,2,0)
27.37	3.2581	1.9	(1,2,1)
27.81	3.2082	83.3	(2,0,0)
29.21	3.0575	19.9	(2,0,1)
29.99	2.9799	30.8	(1,0,3)
30.23	2.9568	17.3	(2,1,0)
30.29	2.9507	9.3	(1,2,2)

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Energy Properties

Formation Energy/atom

-2.95160

eV/atom

Energy/atom

-8.24595

eV/atom

Energy above Hull

0.1271

eV/atom

Uncorrected Energy

-7.7994

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

1.5962

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.650

Element Family

Metalloid-Nonmetal

Solute Fraction

0.350

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9989

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3051

J/mol·K

Ω Parameter

0.0418

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.068%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8170

smaller = more stable mixing

VEC

4.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-83.533

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachgeo aaadrurc aaadzxkl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041140

Reference Citation

The crystal structure and related material properties of MgTi3P3O13 were obtained from the Materials Project database (MP-ID: mp-1041140, 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

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Raw CIF Data

# generated using pymatgen
data_MgTi3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41640800
_cell_length_b   7.73099300
_cell_length_c   10.24189869
_cell_angle_alpha   80.26440294
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi3P3O13
_chemical_formula_sum   'Mg2 Ti6 P6 O26'
_cell_volume   500.73483432
_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  0.75000000  0.38514200  0.17009700  1.0
  Mg  Mg1  1  0.25000000  0.61485800  0.82990300  1.0
  Ti  Ti2  1  0.25000000  0.64780100  0.20313900  1.0
  Ti  Ti3  1  0.75000000  0.35219900  0.79686100  1.0
  Ti  Ti4  1  0.25000000  0.20841900  0.43156900  1.0
  Ti  Ti5  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti6  1  0.75000000  0.79158100  0.56843100  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.77708000  0.49898400  1.0
  P  P9  1  0.75000000  0.22292000  0.50101600  1.0
  P  P10  1  0.25000000  0.27333100  0.75997900  1.0
  P  P11  1  0.75000000  0.72666900  0.24002100  1.0
  P  P12  1  0.75000000  0.67903800  0.88756200  1.0
  P  P13  1  0.25000000  0.32096200  0.11243800  1.0
  O  O14  1  0.75000000  0.63104900  0.74490200  1.0
  O  O15  1  0.56011800  0.25372200  0.40724300  1.0
  O  O16  1  0.25000000  0.22776700  0.62079000  1.0
  O  O17  1  0.54532900  0.78096800  0.90157800  1.0
  O  O18  1  0.75000000  0.34372800  0.60480100  1.0
  O  O19  1  0.75000000  0.13169400  0.90116900  1.0
  O  O20  1  0.25000000  0.65627200  0.39519900  1.0
  O  O21  1  0.04532900  0.21903200  0.09842200  1.0
  O  O22  1  0.25000000  0.97108200  0.42203400  1.0
  O  O23  1  0.75000000  0.02891800  0.57796600  1.0
  O  O24  1  0.06516600  0.39373300  0.78601400  1.0
  O  O25  1  0.25000000  0.86830600  0.09883100  1.0
  O  O26  1  0.56516600  0.60626700  0.21398600  1.0
  O  O27  1  0.75000000  0.49243200  0.97292500  1.0
  O  O28  1  0.75000000  0.77223300  0.37921000  1.0
  O  O29  1  0.45467100  0.21903200  0.09842200  1.0
  O  O30  1  0.93988200  0.25372200  0.40724300  1.0
  O  O31  1  0.43988200  0.74627800  0.59275700  1.0
  O  O32  1  0.43483400  0.39373300  0.78601400  1.0
  O  O33  1  0.25000000  0.36895100  0.25509800  1.0
  O  O34  1  0.75000000  0.89875400  0.13570700  1.0
  O  O35  1  0.25000000  0.10124600  0.86429300  1.0
  O  O36  1  0.93483400  0.60626700  0.21398600  1.0
  O  O37  1  0.95467100  0.78096800  0.90157800  1.0
  O  O38  1  0.06011800  0.74627800  0.59275700  1.0
  O  O39  1  0.25000000  0.50756800  0.02707500  1.0

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