Ti3Cu2P6WO24

High-Entropy Materials HEA

MP-ID: mp-759932 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3Cu2P6WO24

MP-ID

mp-759932

Elements

Sites

Density

3.6515

g/cm³

Volume

465.83

Å³

Cell a

8.7032

Cell b

8.7032

Cell c

8.7032

α Angle

59.97

β Angle

59.97

γ Angle

59.97

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
12.45	7.1077	9.6	(1,1,1)
12.46	7.1035	28.8	(1,0,0)
14.40	6.1527	20.1	(1,1,0)
20.41	4.3516	21.4	(2,1,1)
20.42	4.3496	100.0	(1,0,-1)
23.98	3.7113	8.6	(2,2,1)
23.99	3.7101	74.7	(2,1,0)
23.99	3.7095	4.9	(1,-1,1)
23.99	3.7095	2.4	(1,1,-1)
25.06	3.5539	2.3	(2,2,2)
25.07	3.5517	15.4	(2,0,0)
29.03	3.0764	16.1	(2,2,0)
31.68	2.8241	3.9	(3,2,2)
31.69	2.8233	4.3	(3,1,1)
31.70	2.8225	16.9	(2,0,-1)
32.54	2.7521	46.5	(3,1,2)
32.54	2.7521	23.2	(3,2,1)
32.55	2.7511	10.4	(2,1,-1)
35.73	2.5128	7.5	(3,3,2)
35.75	2.5116	5.8	(3,1,0)
35.76	2.5113	36.4	(2,-1,-1)
37.99	2.3686	2.3	(3,3,1)
38.00	2.3681	5.5	(3,2,0)
38.00	2.3678	4.5	(2,2,-1)

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Energy Properties

Formation Energy/atom

-2.65615

eV/atom

Energy/atom

-8.10301

eV/atom

Energy above Hull

0.0627

eV/atom

Uncorrected Energy

-7.5217

eV/atom

Volume/atom

12.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004290

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

0.0783

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.026%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7020

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.223

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyztf aaadzirl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759932

Reference Citation

The crystal structure and related material properties of Ti3Cu2P6WO24 were obtained from the Materials Project database (MP-ID: mp-759932, 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_Ti3Cu2P6WO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.70317973
_cell_length_b   8.70317973
_cell_length_c   8.70317982
_cell_angle_alpha   59.97038478
_cell_angle_beta   59.97038478
_cell_angle_gamma   59.97038784
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Cu2P6WO24
_chemical_formula_sum   'Ti3 Cu2 P6 W1 O24'
_cell_volume   465.82963462
_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  0.64185600  0.64185600  0.64185600  1.0
  Ti  Ti1  1  0.85808500  0.85808500  0.85808500  1.0
  Ti  Ti2  1  0.35780400  0.35780400  0.35780400  1.0
  Cu  Cu3  1  0.99557900  0.99557900  0.99557900  1.0
  Cu  Cu4  1  0.49991700  0.49991700  0.49991700  1.0
  P  P5  1  0.25118300  0.54237300  0.95913400  1.0
  P  P6  1  0.95913400  0.25118300  0.54237300  1.0
  P  P7  1  0.54237300  0.95913400  0.25118300  1.0
  P  P8  1  0.46365900  0.03935300  0.74699100  1.0
  P  P9  1  0.03935300  0.74699100  0.46365900  1.0
  P  P10  1  0.74699100  0.46365900  0.03935300  1.0
  W  W11  1  0.14169200  0.14169200  0.14169200  1.0
  O  O12  1  0.12515200  0.30313800  0.49906000  1.0
  O  O13  1  0.49906000  0.12515200  0.30313800  1.0
  O  O14  1  0.30313800  0.49906000  0.12515200  1.0
  O  O15  1  0.08384700  0.72972600  0.94174700  1.0
  O  O16  1  0.19817600  0.38290700  0.99194000  1.0
  O  O17  1  0.41699900  0.56003000  0.77066300  1.0
  O  O18  1  0.94174700  0.08384700  0.72972600  1.0
  O  O19  1  0.77066300  0.41699900  0.56003000  1.0
  O  O20  1  0.62535400  0.00027800  0.80294800  1.0
  O  O21  1  0.56003000  0.77066300  0.41699900  1.0
  O  O22  1  0.27406000  0.05801500  0.91202500  1.0
  O  O23  1  0.00027800  0.80294800  0.62535400  1.0
  O  O24  1  0.99194000  0.19817600  0.38290700  1.0
  O  O25  1  0.72972600  0.94174700  0.08384700  1.0
  O  O26  1  0.44234300  0.22878900  0.58289100  1.0
  O  O27  1  0.38290700  0.99194000  0.19817600  1.0
  O  O28  1  0.22878900  0.58289100  0.44234300  1.0
  O  O29  1  0.05801500  0.91202500  0.27406000  1.0
  O  O30  1  0.58289100  0.44234300  0.22878900  1.0
  O  O31  1  0.80294800  0.62535400  0.00027800  1.0
  O  O32  1  0.91202500  0.27406000  0.05801500  1.0
  O  O33  1  0.69720700  0.50003700  0.87504100  1.0
  O  O34  1  0.50003700  0.87504100  0.69720700  1.0
  O  O35  1  0.87504100  0.69720700  0.50003700  1.0

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