Ti3VCo2(PO4)6

高熵材料 HEA

MP-ID: mp-780701 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3VCo2(PO4)6

MP-ID

mp-780701

Elements

Sites

Density

3.1951

g/cm³

Volume

458.51

Å³

Cell a

8.6390

Cell b

8.6390

Cell c

8.6390

α Angle

60.25

β Angle

60.25

γ Angle

60.25

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
14.47	6.1203	2.0	(1,1,0)
20.48	4.3360	70.9	(1,0,-1)
20.56	4.3194	4.3	(2,1,1)
24.11	3.6920	100.0	(2,1,0)
25.17	3.5381	19.4	(2,0,0)
29.18	3.0601	6.3	(2,2,0)
31.81	2.8133	15.8	(2,0,-1)
32.67	2.7413	7.5	(2,1,-1)
32.77	2.7329	63.6	(3,2,1)
35.87	2.5034	30.6	(2,-1,-1)
36.06	2.4907	1.5	(3,3,2)
41.83	2.1597	8.1	(4,2,2)
43.69	2.0720	3.0	(3,1,-1)
43.79	2.0675	1.4	(4,2,1)
43.87	2.0638	4.9	(4,3,2)
44.41	2.0401	3.5	(3,3,0)
47.00	1.9332	30.2	(4,3,1)
48.74	1.8682	4.2	(4,1,0)
49.30	1.8486	1.2	(2,2,-2)
49.37	1.8460	23.2	(4,2,0)
51.95	1.7600	4.2	(4,4,4)
53.45	1.7142	3.8	(4,3,0)
53.92	1.7005	3.5	(3,1,-2)
54.13	1.6945	1.9	(5,3,2)

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Energy Properties

Formation Energy/atom

-2.72627

eV/atom

Energy/atom

-8.23407

eV/atom

Energy above Hull

0.0551

eV/atom

Uncorrected Energy

-7.6379

eV/atom

Volume/atom

12.74

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0348

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

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

0.0745

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.582%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7306

smaller = more stable mixing

VEC

4.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.427

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuoip aaaczgev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780701

Reference Citation

The crystal structure and related material properties of Ti3VCo2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-780701, 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_Ti3VCo2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63896410
_cell_length_b   8.63896410
_cell_length_c   8.63896445
_cell_angle_alpha   60.25332722
_cell_angle_beta   60.25332722
_cell_angle_gamma   60.25332802
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3VCo2(PO4)6
_chemical_formula_sum   'Ti3 V1 Co2 P6 O24'
_cell_volume   458.51473717
_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  0.35728100  0.35728100  0.35728100  1.0
  Ti  Ti1  1  0.14288700  0.14288700  0.14288700  1.0
  Ti  Ti2  1  0.64287900  0.64287900  0.64287900  1.0
  V  V3  1  0.85846700  0.85846700  0.85846700  1.0
  Co  Co4  1  0.99997000  0.99997000  0.99997000  1.0
  Co  Co5  1  0.49922400  0.49922400  0.49922400  1.0
  P  P6  1  0.75070900  0.04197200  0.45897800  1.0
  P  P7  1  0.04197200  0.45897800  0.75070900  1.0
  P  P8  1  0.45897800  0.75070900  0.04197200  1.0
  P  P9  1  0.54233000  0.25041400  0.95754800  1.0
  P  P10  1  0.95754800  0.54233000  0.25041400  1.0
  P  P11  1  0.25041400  0.95754800  0.54233000  1.0
  O  O12  1  0.87869900  0.50107100  0.68990200  1.0
  O  O13  1  0.50107100  0.68990200  0.87869900  1.0
  O  O14  1  0.68990200  0.87869900  0.50107100  1.0
  O  O15  1  0.91440200  0.05612200  0.26310900  1.0
  O  O16  1  0.80957800  0.00525400  0.61538900  1.0
  O  O17  1  0.58677300  0.23561400  0.43733500  1.0
  O  O18  1  0.05612200  0.26310900  0.91440200  1.0
  O  O19  1  0.23561400  0.43733500  0.58677300  1.0
  O  O20  1  0.37998600  0.18756700  0.00257100  1.0
  O  O21  1  0.43733500  0.58677300  0.23561400  1.0
  O  O22  1  0.73514600  0.08992500  0.94540500  1.0
  O  O23  1  0.00257100  0.37998600  0.18756700  1.0
  O  O24  1  0.00525400  0.61538900  0.80957800  1.0
  O  O25  1  0.26310900  0.91440200  0.05612200  1.0
  O  O26  1  0.55495600  0.41469100  0.76503400  1.0
  O  O27  1  0.61538900  0.80957800  0.00525400  1.0
  O  O28  1  0.76503400  0.55495600  0.41469100  1.0
  O  O29  1  0.94540500  0.73514600  0.08992500  1.0
  O  O30  1  0.41469100  0.76503400  0.55495600  1.0
  O  O31  1  0.18756700  0.00257100  0.37998600  1.0
  O  O32  1  0.08992500  0.94540500  0.73514600  1.0
  O  O33  1  0.31489800  0.11870000  0.49522700  1.0
  O  O34  1  0.49522700  0.31489800  0.11870000  1.0
  O  O35  1  0.11870000  0.49522700  0.31489800  1.0

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