Th5Ti3(Co4P3)4

High-Entropy Materials HEA

MP-ID: mp-3293222 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Th5Ti3(Co4P3)4

MP-ID

mp-3293222

Elements

Sites

Density

8.8751

g/cm³

Volume

489.90

Å³

Cell a

12.1894

Cell b

12.1894

Cell c

3.8073

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.38	10.5564	6.2	(1,0,-1,0)
14.53	6.0947	4.2	(1,1,-2,0)
14.53	6.0947	8.4	(2,-1,-1,0)
16.80	5.2782	10.5	(2,0,-2,0)
22.28	3.9899	19.6	(3,-1,-2,0)
24.86	3.5815	18.6	(1,0,-1,1)
25.31	3.5188	2.7	(3,0,-3,0)
27.63	3.2290	18.5	(2,-1,-1,1)
28.92	3.0878	1.6	(2,0,-2,1)
29.31	3.0474	15.2	(4,-2,-2,0)
30.53	2.9278	8.4	(4,-1,-3,0)
30.53	2.9278	4.2	(4,-3,-1,0)
32.51	2.7545	14.3	(3,-1,-2,1)
34.71	2.5841	20.9	(3,0,-3,1)
37.12	2.4218	2.6	(3,2,-5,0)
37.12	2.4218	5.2	(5,-2,-3,0)
37.81	2.3791	100.0	(4,-2,-2,1)
38.80	2.3209	27.4	(4,-1,-3,1)
39.10	2.3036	30.9	(5,-1,-4,0)
41.64	2.1690	8.8	(4,0,-4,1)
42.83	2.1113	8.8	(5,0,-5,0)
44.33	2.0434	1.4	(5,-2,-3,1)
44.60	2.0316	1.3	(3,3,-6,0)
44.60	2.0316	2.6	(6,-3,-3,0)

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Energy Properties

Formation Energy/atom

-0.96972

eV/atom

Energy/atom

-21.13534

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1353

eV/atom

Volume/atom

13.61

Å³

c/a Ratio

0.3123

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.4628

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

5.0681

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.536%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2973

smaller = more stable mixing

VEC

6.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.669

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293222

Reference Citation

The crystal structure and related material properties of Th5Ti3(Co4P3)4 were obtained from the Materials Project database (MP-ID: mp-3293222, 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_Th5Ti3(Co4P3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.18944191
_cell_length_b   12.18944171
_cell_length_c   3.80726112
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999521
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th5Ti3(Co4P3)4
_chemical_formula_sum   'Th5 Ti3 Co16 P12'
_cell_volume   489.90396441
_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
  Th  Th0  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th1  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th2  1  0.81078092  0.81078092  0.50000000  1.0
  Th  Th3  1  0.18921908  1.00000000  0.50000000  1.0
  Th  Th4  1  1.00000000  0.18921908  0.50000000  1.0
  Ti  Ti5  1  0.42854430  0.42854430  0.00000000  1.0
  Ti  Ti6  1  0.57145570  1.00000000  0.00000000  1.0
  Ti  Ti7  1  1.00000000  0.57145570  0.00000000  1.0
  Co  Co8  1  0.19508309  0.37946182  0.00000000  1.0
  Co  Co9  1  0.18437873  0.80491691  0.00000000  1.0
  Co  Co10  1  0.81562127  0.62053818  0.00000000  1.0
  Co  Co11  1  0.80491691  0.18437873  0.00000000  1.0
  Co  Co12  1  0.37946182  0.19508309  0.00000000  1.0
  Co  Co13  1  0.12406912  0.48646582  0.50000000  1.0
  Co  Co14  1  0.36239870  0.87593088  0.50000000  1.0
  Co  Co15  1  0.51353418  0.63760130  0.50000000  1.0
  Co  Co16  1  0.63760130  0.51353418  0.50000000  1.0
  Co  Co17  1  0.87593088  0.36239870  0.50000000  1.0
  Co  Co18  1  0.48646582  0.12406912  0.50000000  1.0
  Co  Co19  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co20  1  0.71956060  0.00000000  0.50000000  1.0
  Co  Co21  1  0.00000000  0.71956060  0.50000000  1.0
  Co  Co22  1  0.62053818  0.81562127  0.00000000  1.0
  Co  Co23  1  0.28043940  0.28043940  0.50000000  1.0
  P  P24  1  0.62883879  0.62883879  0.00000000  1.0
  P  P25  1  0.37116121  0.00000000  0.00000000  1.0
  P  P26  1  0.00000000  0.37116121  0.00000000  1.0
  P  P27  1  0.47297615  0.30612430  0.50000000  1.0
  P  P28  1  0.69387570  0.16685085  0.50000000  1.0
  P  P29  1  0.83314915  0.52702385  0.50000000  1.0
  P  P30  1  0.52702385  0.83314915  0.50000000  1.0
  P  P31  1  0.16685085  0.69387570  0.50000000  1.0
  P  P32  1  0.81570089  0.00000000  0.00000000  1.0
  P  P33  1  0.00000000  0.81570089  0.00000000  1.0
  P  P34  1  0.30612430  0.47297615  0.50000000  1.0
  P  P35  1  0.18429911  0.18429911  0.00000000  1.0

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