Ti3VSb2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774876 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3VSb2(PO4)6

MP-ID

mp-774876

Elements

Sites

Density

3.4422

g/cm³

Volume

486.21

Å³

Cell a

8.9369

Cell b

8.9369

Cell c

8.9369

α Angle

58.40

β Angle

58.40

γ Angle

58.40

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
14.20	6.2393	28.2	(1,1,0)
19.88	4.4658	3.1	(2,1,1)
20.37	4.3599	33.6	(1,-1,0)
20.37	4.3599	67.1	(1,0,-1)
23.70	3.7543	25.1	(2,0,1)
23.70	3.7543	50.2	(2,1,0)
24.11	3.6920	1.9	(2,2,2)
24.91	3.5738	34.5	(2,0,0)
31.61	2.8308	3.8	(2,-1,0)
31.61	2.8308	7.6	(2,0,-1)
31.76	2.8175	100.0	(3,2,1)
32.39	2.7639	16.0	(2,-1,1)
32.39	2.7639	8.0	(2,1,-1)
34.50	2.5997	6.4	(3,3,2)
35.38	2.5371	1.5	(3,0,1)
35.38	2.5371	2.9	(3,1,0)
35.67	2.5172	26.3	(2,-1,-1)
35.67	2.5172	13.1	(1,1,-2)
40.39	2.2329	11.5	(4,2,2)
41.42	2.1799	4.1	(2,0,-2)
42.16	2.1434	3.7	(4,3,2)
42.53	2.1256	1.1	(3,3,4)
42.53	2.1256	2.2	(4,3,3)
42.66	2.1195	1.5	(4,2,1)

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Energy Properties

Formation Energy/atom

-2.69598

eV/atom

Energy/atom

-8.03688

eV/atom

Energy above Hull

0.0845

eV/atom

Uncorrected Energy

-7.5317

eV/atom

Volume/atom

13.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010280

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

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

0.0647

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.286%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7179

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.232

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjvl aaadzumv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774876

Reference Citation

The crystal structure and related material properties of Ti3VSb2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774876, 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_Ti3VSb2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93684671
_cell_length_b   8.93684671
_cell_length_c   8.93684695
_cell_angle_alpha   58.39906625
_cell_angle_beta   58.39906625
_cell_angle_gamma   58.39907473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3VSb2(PO4)6
_chemical_formula_sum   'Ti3 V1 Sb2 P6 O24'
_cell_volume   486.21129740
_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  0.35125800  0.35125800  0.35125800  1.0
  Ti  Ti1  1  0.14717900  0.14717900  0.14717900  1.0
  Ti  Ti2  1  0.64881200  0.64881200  0.64881200  1.0
  V  V3  1  0.85433200  0.85433200  0.85433200  1.0
  Sb  Sb4  1  0.99668700  0.99668700  0.99668700  1.0
  Sb  Sb5  1  0.49736100  0.49736100  0.49736100  1.0
  P  P6  1  0.04243400  0.45869400  0.74997400  1.0
  P  P7  1  0.45869400  0.74997400  0.04243400  1.0
  P  P8  1  0.74997400  0.04243400  0.45869400  1.0
  P  P9  1  0.25211500  0.95903600  0.54005500  1.0
  P  P10  1  0.54005500  0.25211500  0.95903600  1.0
  P  P11  1  0.95903600  0.54005500  0.25211500  1.0
  O  O12  1  0.49514100  0.69900700  0.88216700  1.0
  O  O13  1  0.69900700  0.88216700  0.49514100  1.0
  O  O14  1  0.88216700  0.49514100  0.69900700  1.0
  O  O15  1  0.06230900  0.26666500  0.91647000  1.0
  O  O16  1  0.01727700  0.61169400  0.79540700  1.0
  O  O17  1  0.23363700  0.43090300  0.58062700  1.0
  O  O18  1  0.26666500  0.91647000  0.06230900  1.0
  O  O19  1  0.43090300  0.58062700  0.23363700  1.0
  O  O20  1  0.19844900  0.99547400  0.38280800  1.0
  O  O21  1  0.58062700  0.23363700  0.43090300  1.0
  O  O22  1  0.08874300  0.94226000  0.73097000  1.0
  O  O23  1  0.38280800  0.19844900  0.99547400  1.0
  O  O24  1  0.61169400  0.79540700  0.01727700  1.0
  O  O25  1  0.91647000  0.06230900  0.26666500  1.0
  O  O26  1  0.41946400  0.76943300  0.56018600  1.0
  O  O27  1  0.79540700  0.01727700  0.61169400  1.0
  O  O28  1  0.56018600  0.41946400  0.76943300  1.0
  O  O29  1  0.73097000  0.08874300  0.94226000  1.0
  O  O30  1  0.76943300  0.56018600  0.41946400  1.0
  O  O31  1  0.99547400  0.38280800  0.19844900  1.0
  O  O32  1  0.94226000  0.73097000  0.08874300  1.0
  O  O33  1  0.11790300  0.49940200  0.30566700  1.0
  O  O34  1  0.30566700  0.11790300  0.49940200  1.0
  O  O35  1  0.49940200  0.30566700  0.11790300  1.0

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