Th14Co2Tc3Ru

High-Entropy Materials HEA

MP-ID: mp-3296537 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Th14Co2Tc3Ru

MP-ID

mp-3296537

Elements

Sites

Density

11.7256

g/cm³

Volume

532.69

Å³

Cell a

9.7782

Cell b

9.8523

Cell c

6.3463

α Angle

89.92

β Angle

89.97

γ Angle

119.39

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
10.31	8.5841	1.5	(0,1,0)
10.38	8.5196	1.6	(1,0,0)
10.44	8.4738	1.9	(1,-1,0)
17.41	5.0930	1.7	(1,0,1)
17.44	5.0859	1.6	(1,0,-1)
17.46	5.0806	1.6	(1,-1,-1)
17.46	5.0786	1.8	(1,-1,1)
17.91	4.9526	2.1	(1,1,0)
18.01	4.9256	2.2	(1,-2,0)
20.69	4.2921	1.3	(0,2,0)
25.02	3.5584	14.4	(0,2,1)
25.07	3.5522	13.6	(0,2,-1)
25.16	3.5393	19.8	(2,0,1)
25.20	3.5345	15.4	(2,0,-1)
25.27	3.5244	15.6	(2,-2,-1)
25.28	3.5231	21.7	(2,-2,1)
27.48	3.2461	32.1	(1,2,0)
27.57	3.2355	43.1	(2,1,0)
27.59	3.2334	31.6	(1,-3,0)
27.74	3.2155	41.4	(2,-3,0)
27.83	3.2058	35.8	(3,-1,0)
27.89	3.1985	34.7	(3,-2,0)
28.12	3.1731	30.3	(0,0,2)
30.01	2.9781	81.1	(0,1,2)

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Energy Properties

Formation Energy/atom

-0.22031

eV/atom

Energy/atom

-58.14234

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-58.1423

eV/atom

Volume/atom

26.63

Å³

c/a Ratio

0.6490

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.700

Element Family

Actinide

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9143

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6014

J/mol·K

Ω Parameter

61.9900

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.520%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3015

smaller = more stable mixing

VEC

3.450

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.264

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6595

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfonx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296537

Reference Citation

The crystal structure and related material properties of Th14Co2Tc3Ru were obtained from the Materials Project database (MP-ID: mp-3296537, 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_Th14Co2Tc3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.77822092
_cell_length_b   9.85233087
_cell_length_c   6.34624614
_cell_angle_alpha   89.92358090
_cell_angle_beta   89.96507077
_cell_angle_gamma   119.39209961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th14Co2Tc3Ru
_chemical_formula_sum   'Th14 Co2 Tc3 Ru1'
_cell_volume   532.68858612
_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  0.33082160  0.66936282  0.03140648  1.0
  Th  Th1  1  0.66209299  0.33062055  0.53323596  1.0
  Th  Th2  1  0.12933524  0.87902484  0.25042778  1.0
  Th  Th3  1  0.25052468  0.12144400  0.75024757  1.0
  Th  Th4  1  0.87946014  0.74915174  0.75690579  1.0
  Th  Th5  1  0.13270957  0.25228410  0.25601676  1.0
  Th  Th6  1  0.75314582  0.87461126  0.25617080  1.0
  Th  Th7  1  0.87679197  0.12414358  0.75468217  1.0
  Th  Th8  1  0.53610347  0.45602570  0.04992390  1.0
  Th  Th9  1  0.08043586  0.54548419  0.55035150  1.0
  Th  Th10  1  0.45457592  0.91700469  0.55611860  1.0
  Th  Th11  1  0.53874551  0.08117487  0.05635631  1.0
  Th  Th12  1  0.91974223  0.45597467  0.05110451  1.0
  Th  Th13  1  0.46320375  0.54414279  0.55059566  1.0
  Co  Co14  1  0.37026366  0.18077260  0.28891033  1.0
  Co  Co15  1  0.18585500  0.81815907  0.78863018  1.0
  Tc  Tc16  1  0.63011399  0.82224924  0.79494644  1.0
  Tc  Tc17  1  0.18261757  0.37124612  0.79321395  1.0
  Tc  Tc18  1  0.81281073  0.62602828  0.29478145  1.0
  Ru  Ru19  1  0.81065228  0.18109292  0.29597085  1.0

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