TiPO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779587 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

TiPO4

MP-ID

mp-779587

Elements

Sites

Density

3.1481

g/cm³

Volume

452.07

Å³

Cell a

8.5073

Cell b

8.5073

Cell c

8.5073

α Angle

61.71

β Angle

61.71

γ Angle

61.71

Space Group

R-3c

Point Group

-3m

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
20.35	4.3632	51.9	(1,0,-1)
20.90	4.2508	7.3	(2,1,1)
24.18	3.6808	100.0	(2,1,0)
25.11	3.5467	14.2	(2,0,0)
29.33	3.0447	6.9	(2,2,0)
31.62	2.8292	15.7	(2,0,-1)
32.53	2.7522	3.5	(2,1,-1)
33.24	2.6953	48.3	(3,2,1)
35.64	2.5191	9.0	(1,1,-2)
35.64	2.5191	18.0	(2,-1,-1)
35.97	2.4969	2.9	(3,1,0)
38.37	2.3461	1.6	(3,2,0)
42.53	2.1254	6.5	(4,2,2)
43.53	2.0789	2.6	(3,1,-1)
44.23	2.0480	1.0	(4,2,1)
44.64	2.0298	1.1	(1,1,4)
44.64	2.0298	1.2	(4,1,1)
44.77	2.0242	4.3	(4,3,2)
47.59	1.9108	8.2	(3,1,4)
47.59	1.9108	16.4	(4,3,1)
48.76	1.8675	5.2	(4,1,0)
49.02	1.8582	1.9	(2,2,-2)
49.53	1.8404	18.7	(4,2,0)
53.00	1.7276	1.3	(3,0,-2)

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Energy Properties

Formation Energy/atom

-2.95156

eV/atom

Energy/atom

-8.46869

eV/atom

Energy above Hull

0.0767

eV/atom

Uncorrected Energy

-8.0107

eV/atom

Volume/atom

12.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9158

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008660

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0317

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7658

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-93.822

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (3)

aaabzlxp aaaczhqo aaadrxiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779587

Reference Citation

The crystal structure and related material properties of TiPO4 were obtained from the Materials Project database (MP-ID: mp-779587, 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_TiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50730527
_cell_length_b   8.50730527
_cell_length_c   8.50730549
_cell_angle_alpha   61.71071386
_cell_angle_beta   61.71071386
_cell_angle_gamma   61.71071255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPO4
_chemical_formula_sum   'Ti6 P6 O24'
_cell_volume   452.06652117
_cell_formula_units_Z   6
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  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti2  1  0.85742500  0.85742500  0.85742500  1.0
  Ti  Ti3  1  0.64257500  0.64257500  0.64257500  1.0
  Ti  Ti4  1  0.35742500  0.35742500  0.35742500  1.0
  Ti  Ti5  1  0.14257500  0.14257500  0.14257500  1.0
  P  P6  1  0.75000000  0.45636500  0.04363500  1.0
  P  P7  1  0.45636500  0.04363500  0.75000000  1.0
  P  P8  1  0.04363500  0.75000000  0.45636500  1.0
  P  P9  1  0.95636500  0.25000000  0.54363500  1.0
  P  P10  1  0.54363500  0.95636500  0.25000000  1.0
  P  P11  1  0.25000000  0.54363500  0.95636500  1.0
  O  O12  1  0.88827300  0.67948600  0.49834400  1.0
  O  O13  1  0.67948600  0.49834400  0.88827300  1.0
  O  O14  1  0.94113100  0.09434600  0.74237800  1.0
  O  O15  1  0.49834400  0.88827300  0.67948600  1.0
  O  O16  1  0.99834400  0.17948600  0.38827300  1.0
  O  O17  1  0.75762200  0.40565400  0.55886900  1.0
  O  O18  1  0.74237800  0.94113100  0.09434600  1.0
  O  O19  1  0.55886900  0.75762200  0.40565400  1.0
  O  O20  1  0.82051400  0.61172700  0.00165600  1.0
  O  O21  1  0.40565400  0.55886900  0.75762200  1.0
  O  O22  1  0.90565400  0.25762200  0.05886900  1.0
  O  O23  1  0.61172700  0.00165600  0.82051400  1.0
  O  O24  1  0.38827300  0.99834400  0.17948600  1.0
  O  O25  1  0.09434600  0.74237800  0.94113100  1.0
  O  O26  1  0.59434600  0.44113100  0.24237800  1.0
  O  O27  1  0.17948600  0.38827300  0.99834400  1.0
  O  O28  1  0.44113100  0.24237800  0.59434600  1.0
  O  O29  1  0.25762200  0.05886900  0.90565400  1.0
  O  O30  1  0.24237800  0.59434600  0.44113100  1.0
  O  O31  1  0.00165600  0.82051400  0.61172700  1.0
  O  O32  1  0.50165600  0.11172700  0.32051400  1.0
  O  O33  1  0.05886900  0.90565400  0.25762200  1.0
  O  O34  1  0.32051400  0.50165600  0.11172700  1.0
  O  O35  1  0.11172700  0.32051400  0.50165600  1.0

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