Th14CoTc3Ni2

High-Entropy Materials HEA

MP-ID: mp-3296122 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Th14CoTc3Ni2

MP-ID

mp-3296122

Elements

Sites

Density

11.6406

g/cm³

Volume

530.50

Å³

Cell a

9.8309

Cell b

9.8219

Cell c

6.3190

α Angle

90.41

β Angle

89.67

γ Angle

119.60

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
10.35	8.5477	2.1	(1,0,-1,0)
10.36	8.5398	2.8	(0,1,-1,0)
10.42	8.4926	2.2	(1,-1,0,0)
17.43	5.0876	1.7	(1,-1,0,1)
17.56	5.0517	2.1	(1,-1,0,-1)
17.95	4.9427	3.0	(1,1,-2,0)
18.06	4.9107	1.5	(1,-2,1,0)
20.78	4.2738	1.2	(2,0,-2,0)
20.80	4.2699	1.8	(0,2,-2,0)
25.11	3.5460	19.5	(0,2,-2,-1)
25.13	3.5443	17.3	(2,0,-2,1)
25.18	3.5365	20.1	(2,-2,0,1)
25.19	3.5360	17.9	(2,0,-2,-1)
25.23	3.5299	18.9	(0,2,-2,1)
25.36	3.5124	21.3	(2,-2,0,-1)
27.57	3.2355	45.8	(2,1,-3,0)
27.58	3.2342	36.3	(1,2,-3,0)
27.68	3.2226	32.3	(3,-1,-2,0)
27.71	3.2192	27.1	(1,-3,2,0)
27.76	3.2137	46.3	(3,-2,-1,0)
27.78	3.2116	50.4	(2,-3,1,0)
28.25	3.1594	26.3	(0,0,0,2)
30.11	2.9683	98.1	(1,-1,0,2)
30.11	2.9679	82.8	(0,1,-1,-2)

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Energy Properties

Formation Energy/atom

-0.21270

eV/atom

Energy/atom

-57.39997

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-57.4000

eV/atom

Volume/atom

26.52

Å³

c/a Ratio

0.6428

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0299

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.100%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2750

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6595

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296122

Reference Citation

The crystal structure and related material properties of Th14CoTc3Ni2 were obtained from the Materials Project database (MP-ID: mp-3296122, 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_Th14CoTc3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.83084579
_cell_length_b   9.82193097
_cell_length_c   6.31902347
_cell_angle_alpha   90.40531509
_cell_angle_beta   89.67428871
_cell_angle_gamma   119.60208160
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th14CoTc3Ni2
_chemical_formula_sum   'Th14 Co1 Tc3 Ni2'
_cell_volume   530.49778480
_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  0.33206883  0.67177799  0.03366135  1.0
  Th  Th1  1  0.66646576  0.33039058  0.53545968  1.0
  Th  Th2  1  0.12374678  0.87624759  0.24798341  1.0
  Th  Th3  1  0.24729387  0.12000623  0.75535183  1.0
  Th  Th4  1  0.87688797  0.74490575  0.75564782  1.0
  Th  Th5  1  0.12770506  0.25484352  0.25606995  1.0
  Th  Th6  1  0.75130186  0.87618734  0.25395805  1.0
  Th  Th7  1  0.87635320  0.12166631  0.75268792  1.0
  Th  Th8  1  0.53804426  0.45743757  0.04750646  1.0
  Th  Th9  1  0.08479210  0.55074073  0.54971575  1.0
  Th  Th10  1  0.45077012  0.91646308  0.54651337  1.0
  Th  Th11  1  0.54239308  0.08217239  0.04428926  1.0
  Th  Th12  1  0.91707660  0.45241791  0.04865004  1.0
  Th  Th13  1  0.46221500  0.54316579  0.55131622  1.0
  Co  Co14  1  0.19143728  0.81985550  0.79111135  1.0
  Tc  Tc15  1  0.18280493  0.37303001  0.79625320  1.0
  Tc  Tc16  1  0.81787995  0.63045213  0.29466879  1.0
  Tc  Tc17  1  0.37035612  0.17698785  0.29038667  1.0
  Ni  Ni18  1  0.81228391  0.18088293  0.30432544  1.0
  Ni  Ni19  1  0.62812533  0.82036779  0.80444143  1.0

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