Ti3Co2P6WO24
High-Entropy Materials HEAMP-ID: mp-867764 · Space group: R3 (#146)
Basic Information
Formula
Ti3Co2P6WO24
MP-ID
mp-867764
Elements
5
Sites
36
Density
3.6488
g/cm³
Volume
461.99
ų
Cell a
8.6458
Å
Cell b
8.6458
Å
Cell c
8.6458
Å
α Angle
60.48
°
β Angle
60.48
°
γ Angle
60.48
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.46 | 7.1021 | 27.7 | (1,0,0) |
| 12.59 | 7.0333 | 8.6 | (1,1,1) |
| 14.44 | 6.1356 | 21.2 | (1,1,0) |
| 20.39 | 4.3545 | 100.0 | (1,0,-1) |
| 20.55 | 4.3227 | 23.7 | (2,1,1) |
| 23.97 | 3.7123 | 8.4 | (1,1,-1) |
| 24.04 | 3.7024 | 79.4 | (2,1,0) |
| 24.17 | 3.6827 | 9.0 | (2,2,1) |
| 25.08 | 3.5511 | 16.6 | (2,0,0) |
| 25.33 | 3.5167 | 2.5 | (2,2,2) |
| 29.11 | 3.0678 | 5.5 | (2,2,0) |
| 29.11 | 3.0678 | 11.1 | (2,0,2) |
| 31.67 | 2.8250 | 17.1 | (2,0,-1) |
| 31.82 | 2.8119 | 4.3 | (3,1,1) |
| 31.97 | 2.7990 | 4.2 | (3,2,2) |
| 32.54 | 2.7520 | 6.2 | (2,1,-1) |
| 32.54 | 2.7520 | 3.1 | (2,-1,1) |
| 32.73 | 2.7359 | 67.0 | (3,2,1) |
| 35.71 | 2.5141 | 38.6 | (2,-1,-1) |
| 35.80 | 2.5079 | 3.1 | (1,0,3) |
| 35.80 | 2.5079 | 6.3 | (3,1,0) |
| 36.08 | 2.4897 | 5.6 | (3,3,2) |
| 38.01 | 2.3674 | 5.1 | (3,0,0) |
| 38.10 | 2.3622 | 4.9 | (3,2,0) |
Energy Properties
Formation Energy/atom
-2.49999
eV/atom
Energy/atom
-8.11542
eV/atom
Energy above Hull
0.2299
eV/atom
Uncorrected Energy
-7.4431
eV/atom
Volume/atom
12.83
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5220
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.001130
μB/ų
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
0.0832
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.815%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7037
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-46.822
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6438
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867764
Reference Citation
The crystal structure and related material properties of Ti3Co2P6WO24 were obtained from the Materials Project database (MP-ID: mp-867764, 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_Ti3Co2P6WO24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64580990
_cell_length_b 8.64580990
_cell_length_c 8.64581042
_cell_angle_alpha 60.48423124
_cell_angle_beta 60.48423124
_cell_angle_gamma 60.48422726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Co2P6WO24
_chemical_formula_sum 'Ti3 Co2 P6 W1 O24'
_cell_volume 461.98668801
_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 0.64399500 0.64399500 0.64399500 1.0
Ti Ti1 1 0.85740800 0.85740800 0.85740800 1.0
Ti Ti2 1 0.35628300 0.35628300 0.35628300 1.0
Co Co3 1 0.99517500 0.99517500 0.99517500 1.0
Co Co4 1 0.50057500 0.50057500 0.50057500 1.0
P P5 1 0.95472700 0.25225800 0.54603600 1.0
P P6 1 0.54603600 0.95472700 0.25225800 1.0
P P7 1 0.25225800 0.54603600 0.95472700 1.0
P P8 1 0.74397000 0.46209800 0.04248000 1.0
P P9 1 0.46209800 0.04248000 0.74397000 1.0
P P10 1 0.04248000 0.74397000 0.46209800 1.0
W W11 1 0.13937800 0.13937800 0.13937800 1.0
O O12 1 0.49732300 0.11947900 0.31356700 1.0
O O13 1 0.31356700 0.49732300 0.11947800 1.0
O O14 1 0.11947900 0.31356700 0.49732300 1.0
O O15 1 0.94136700 0.09058200 0.74028600 1.0
O O16 1 0.98300000 0.19208200 0.39480600 1.0
O O17 1 0.76268600 0.41572200 0.56671400 1.0
O O18 1 0.74028600 0.94136700 0.09058200 1.0
O O19 1 0.56671400 0.76268600 0.41572200 1.0
O O20 1 0.81125400 0.61967500 0.99930600 1.0
O O21 1 0.41572200 0.56671400 0.76268600 1.0
O O22 1 0.89864900 0.26739400 0.05021200 1.0
O O23 1 0.61967500 0.99930600 0.81125400 1.0
O O24 1 0.39480600 0.98300000 0.19208200 1.0
O O25 1 0.09058200 0.74028600 0.94136700 1.0
O O26 1 0.58175400 0.45033600 0.23556500 1.0
O O27 1 0.19208200 0.39480600 0.98300000 1.0
O O28 1 0.45033600 0.23556500 0.58175400 1.0
O O29 1 0.26739400 0.05021200 0.89864900 1.0
O O30 1 0.23556500 0.58175400 0.45033600 1.0
O O31 1 0.99930600 0.81125400 0.61967500 1.0
O O32 1 0.05021200 0.89864900 0.26739400 1.0
O O33 1 0.88341900 0.67605800 0.51439500 1.0
O O34 1 0.67605800 0.51439500 0.88341900 1.0
O O35 1 0.51439500 0.88341900 0.67605800 1.0
