TiV5(PO4)6

High-Entropy Materials HEA

MP-ID: mp-885510 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

TiV5(PO4)6

MP-ID

mp-885510

Elements

Sites

Density

3.1982

g/cm³

Volume

452.96

Å³

Cell a

8.6048

Cell b

8.6048

Cell c

8.6048

α Angle

60.24

β Angle

60.24

γ Angle

60.24

Space Group

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
20.57	4.3180	59.6	(1,0,-1)
20.64	4.3023	8.4	(2,1,1)
24.21	3.6769	100.0	(2,1,0)
25.28	3.5235	9.0	(2,0,0)
25.28	3.5235	4.5	(0,0,2)
29.30	3.0477	2.8	(2,2,0)
29.30	3.0477	5.6	(2,0,2)
31.94	2.8016	15.5	(2,0,-1)
32.81	2.7300	4.2	(2,1,-1)
32.90	2.7220	56.4	(3,2,1)
36.03	2.4930	28.3	(2,-1,-1)
36.07	2.4900	1.9	(3,1,0)
42.00	2.1512	4.2	(4,2,2)
42.00	2.1512	2.1	(2,2,4)
43.88	2.0634	2.8	(3,1,-1)
43.97	2.0592	1.5	(4,2,1)
44.05	2.0557	4.7	(4,3,2)
44.60	2.0318	3.4	(3,3,0)
47.20	1.9255	8.2	(4,3,1)
47.20	1.9255	16.4	(4,1,3)
48.96	1.8605	2.8	(4,1,0)
48.96	1.8605	1.4	(1,0,4)
49.51	1.8409	2.0	(2,2,-2)
49.58	1.8385	21.6	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.71847

eV/atom

Energy/atom

-8.40066

eV/atom

Energy above Hull

0.0400

eV/atom

Uncorrected Energy

-7.7066

eV/atom

Volume/atom

12.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024280

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

0.9427

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8372

J/mol·K

Ω Parameter

0.2043

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.945%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7437

smaller = more stable mixing

VEC

4.306

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.133

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6800

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaczfnz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-885510

Reference Citation

The crystal structure and related material properties of TiV5(PO4)6 were obtained from the Materials Project database (MP-ID: mp-885510, 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_TiV5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60476335
_cell_length_b   8.60476335
_cell_length_c   8.60476284
_cell_angle_alpha   60.24080932
_cell_angle_beta   60.24080932
_cell_angle_gamma   60.24080763
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV5(PO4)6
_chemical_formula_sum   'Ti1 V5 P6 O24'
_cell_volume   452.96312326
_cell_formula_units_Z   1
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  0.85485500  0.85485500  0.85485500  1.0
  V  V1  1  0.99974400  0.99974400  0.99974400  1.0
  V  V2  1  0.35663600  0.35663600  0.35663600  1.0
  V  V3  1  0.50054300  0.50054300  0.50054300  1.0
  V  V4  1  0.14446700  0.14446700  0.14446700  1.0
  V  V5  1  0.64307800  0.64307800  0.64307800  1.0
  P  P6  1  0.45535200  0.74991600  0.04325700  1.0
  P  P7  1  0.74991600  0.04325700  0.45535200  1.0
  P  P8  1  0.04325700  0.45535200  0.74991600  1.0
  P  P9  1  0.95707900  0.54326700  0.24997900  1.0
  P  P10  1  0.24997900  0.95707900  0.54326700  1.0
  P  P11  1  0.54326700  0.24997900  0.95707900  1.0
  O  O12  1  0.68766700  0.88652700  0.49453400  1.0
  O  O13  1  0.88652700  0.49453400  0.68766700  1.0
  O  O14  1  0.49453400  0.68766700  0.88652700  1.0
  O  O15  1  0.26157100  0.91358500  0.06010500  1.0
  O  O16  1  0.61850100  0.81437100  0.99577800  1.0
  O  O17  1  0.44400300  0.58930200  0.23884700  1.0
  O  O18  1  0.91358500  0.06010500  0.26157100  1.0
  O  O19  1  0.58930200  0.23884700  0.44400300  1.0
  O  O20  1  0.99582800  0.38572700  0.18746200  1.0
  O  O21  1  0.23884700  0.44400300  0.58930200  1.0
  O  O22  1  0.93909300  0.73953700  0.08571400  1.0
  O  O23  1  0.18746200  0.99582800  0.38572700  1.0
  O  O24  1  0.81437100  0.99577800  0.61850100  1.0
  O  O25  1  0.06010500  0.26157100  0.91358500  1.0
  O  O26  1  0.75932300  0.56184100  0.41053700  1.0
  O  O27  1  0.99577800  0.61850100  0.81437100  1.0
  O  O28  1  0.41053700  0.75932300  0.56184100  1.0
  O  O29  1  0.08571400  0.93909300  0.73953700  1.0
  O  O30  1  0.56184100  0.41053700  0.75932300  1.0
  O  O31  1  0.38572700  0.18746200  0.99582800  1.0
  O  O32  1  0.73953700  0.08571400  0.93909300  1.0
  O  O33  1  0.50674400  0.31135400  0.11389600  1.0
  O  O34  1  0.11389600  0.50674400  0.31135400  1.0
  O  O35  1  0.31135400  0.11389600  0.50674400  1.0

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