Ti3V2Co(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774831 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3V2Co(PO4)6

MP-ID

mp-774831

Elements

Sites

Density

3.1949

g/cm³

Volume

454.39

Å³

Cell a

8.5727

Cell b

8.5727

Cell c

8.5727

α Angle

60.89

β Angle

60.89

γ Angle

60.89

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
20.45	4.3436	63.8	(1,0,-1)
20.73	4.2856	8.8	(2,1,1)
24.16	3.6838	100.0	(2,1,0)
25.17	3.5385	14.0	(2,0,0)
29.28	3.0507	8.3	(2,2,0)
31.76	2.8175	15.3	(2,0,-1)
32.64	2.7434	3.5	(2,1,-1)
33.00	2.7141	19.7	(2,1,3)
33.00	2.7141	39.4	(3,2,1)
35.81	2.5078	29.3	(2,-1,-1)
35.97	2.4965	1.9	(3,1,0)
38.31	2.3496	1.3	(3,2,0)
42.17	2.1428	6.4	(4,2,2)
43.66	2.0730	2.9	(3,1,-1)
44.30	2.0447	4.9	(4,3,2)
44.55	2.0338	1.9	(1,1,4)
44.55	2.0338	1.7	(4,1,1)
47.30	1.9217	25.4	(4,3,1)
48.80	1.8662	1.6	(1,0,4)
48.80	1.8662	3.1	(4,1,0)
49.23	1.8510	2.0	(2,2,-2)
49.49	1.8419	14.6	(4,2,0)
49.49	1.8419	7.3	(4,0,2)
52.66	1.7381	3.7	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.79441

eV/atom

Energy/atom

-8.35640

eV/atom

Energy above Hull

0.0437

eV/atom

Uncorrected Energy

-7.7585

eV/atom

Volume/atom

12.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9986

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019800

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

0.0762

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.932%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7417

smaller = more stable mixing

VEC

4.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.679

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjul aaadzsbk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774831

Reference Citation

The crystal structure and related material properties of Ti3V2Co(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774831, 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_Ti3V2Co(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57274130
_cell_length_b   8.57274130
_cell_length_c   8.57274220
_cell_angle_alpha   60.88512622
_cell_angle_beta   60.88512622
_cell_angle_gamma   60.88512333
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3V2Co(PO4)6
_chemical_formula_sum   'Ti3 V2 Co1 P6 O24'
_cell_volume   454.38529546
_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  0.64532000  0.64532000  0.64532000  1.0
  Ti  Ti1  1  0.85743500  0.85743500  0.85743500  1.0
  Ti  Ti2  1  0.35461200  0.35461200  0.35461200  1.0
  V  V3  1  0.00111600  0.00111600  0.00111600  1.0
  V  V4  1  0.50118700  0.50118700  0.50118700  1.0
  Co  Co5  1  0.14280100  0.14280100  0.14280100  1.0
  P  P6  1  0.95548100  0.24851100  0.54135000  1.0
  P  P7  1  0.54135000  0.95548100  0.24851100  1.0
  P  P8  1  0.24851100  0.54135000  0.95548100  1.0
  P  P9  1  0.74908300  0.45794600  0.04406300  1.0
  P  P10  1  0.45794600  0.04406300  0.74908300  1.0
  P  P11  1  0.04406300  0.74908300  0.45794600  1.0
  O  O12  1  0.49496000  0.11874400  0.31457900  1.0
  O  O13  1  0.31457900  0.49496000  0.11874400  1.0
  O  O14  1  0.11874400  0.31457900  0.49496000  1.0
  O  O15  1  0.94187400  0.09010900  0.74021400  1.0
  O  O16  1  0.98738500  0.18411900  0.39108500  1.0
  O  O17  1  0.76054600  0.41182900  0.56722900  1.0
  O  O18  1  0.74021400  0.94187400  0.09010900  1.0
  O  O19  1  0.56722900  0.76054600  0.41182900  1.0
  O  O20  1  0.81509300  0.61951100  0.99813800  1.0
  O  O21  1  0.41182900  0.56722900  0.76054600  1.0
  O  O22  1  0.90365300  0.26524500  0.05265600  1.0
  O  O23  1  0.61951100  0.99813800  0.81509300  1.0
  O  O24  1  0.39108500  0.98738500  0.18411900  1.0
  O  O25  1  0.09010900  0.74021400  0.94187400  1.0
  O  O26  1  0.58660100  0.44546000  0.23866000  1.0
  O  O27  1  0.18411900  0.39108500  0.98738500  1.0
  O  O28  1  0.44546000  0.23866000  0.58660100  1.0
  O  O29  1  0.26524500  0.05265600  0.90365300  1.0
  O  O30  1  0.23866000  0.58660100  0.44546000  1.0
  O  O31  1  0.99813800  0.81509300  0.61951100  1.0
  O  O32  1  0.05265600  0.90365300  0.26524500  1.0
  O  O33  1  0.88648500  0.67300900  0.51391400  1.0
  O  O34  1  0.67300900  0.51391400  0.88648500  1.0
  O  O35  1  0.51391400  0.88648500  0.67300900  1.0

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