Th7Sc7Co6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296392 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Th7Sc7Co6

MP-ID

mp-3296392

Elements

Sites

Density

8.5334

g/cm³

Volume

446.12

Å³

Cell a

9.1472

Cell b

9.1472

Cell c

6.0879

α Angle

90.24

β Angle

89.76

γ Angle

118.86

Space Group

Point Group

Crystal System

Monoclinic

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
11.04	8.0111	37.8	(1,0,-1,0)
11.23	7.8757	50.9	(1,-1,0,0)
14.55	6.0879	6.9	(0,0,0,1)
18.28	4.8529	15.7	(1,0,-1,1)
18.33	4.8413	34.4	(0,1,-1,1)
18.33	4.8413	34.4	(1,0,-1,-1)
18.38	4.8281	18.2	(1,-1,0,1)
18.46	4.8052	24.9	(1,-1,0,-1)
19.08	4.6522	1.5	(1,1,-2,0)
19.41	4.5727	7.2	(1,-2,1,0)
19.41	4.5727	7.2	(2,-1,-1,0)
22.19	4.0056	100.0	(2,0,-2,0)
22.58	3.9379	19.1	(2,-2,0,0)
24.08	3.6965	5.4	(1,1,-2,1)
24.29	3.6637	6.3	(2,-1,-1,1)
24.40	3.6487	7.1	(2,-1,-1,-1)
26.61	3.3501	41.3	(2,0,-2,1)
26.67	3.3424	40.0	(2,0,-2,-1)
26.90	3.3139	46.5	(2,-2,0,1)
27.03	3.2991	26.5	(2,-2,0,-1)
29.34	3.0439	35.7	(0,0,0,2)
29.35	3.0430	49.1	(2,1,-3,0)
29.72	3.0057	16.9	(3,-1,-2,0)
29.95	2.9839	18.4	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

-0.17497

eV/atom

Energy/atom

-33.85105

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.8511

eV/atom

Volume/atom

22.31

Å³

c/a Ratio

0.6656

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0400

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.350

Element Family

Actinide

Solute Fraction

0.650

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0961

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1127

J/mol·K

Ω Parameter

1.0908

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2533

smaller = more stable mixing

VEC

4.450

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.919

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9977

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.436

Family

Th-rich Multi-Component

Matrix Element

Th · 0.350

Related Tasks

Related computation task IDs (1)

aaahfoii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296392

Reference Citation

The crystal structure and related material properties of Th7Sc7Co6 were obtained from the Materials Project database (MP-ID: mp-3296392, 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_Th7Sc7Co6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14722212
_cell_length_b   9.14722261
_cell_length_c   6.08792718
_cell_angle_alpha   90.24175010
_cell_angle_beta   89.75824785
_cell_angle_gamma   118.85978355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th7Sc7Co6
_chemical_formula_sum   'Th7 Sc7 Co6'
_cell_volume   446.11764362
_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  0.86933206  0.13066794  0.76569084  1.0
  Th  Th1  1  0.13332433  0.25258672  0.26483841  1.0
  Th  Th2  1  0.74741428  0.86667667  0.26483841  1.0
  Th  Th3  1  0.25515427  0.12519024  0.76144102  1.0
  Th  Th4  1  0.87480976  0.74484673  0.76144102  1.0
  Th  Th5  1  0.33217481  0.66782519  0.00717737  1.0
  Th  Th6  1  0.66600654  0.33399446  0.50153086  1.0
  Sc  Sc7  1  0.53800389  0.46199811  0.05177369  1.0
  Sc  Sc8  1  0.46132630  0.53867470  0.55163034  1.0
  Sc  Sc9  1  0.53279232  0.07477146  0.05922323  1.0
  Sc  Sc10  1  0.92522654  0.46720768  0.05922323  1.0
  Sc  Sc11  1  0.07915904  0.54425732  0.55116826  1.0
  Sc  Sc12  1  0.45574168  0.92083996  0.55116826  1.0
  Sc  Sc13  1  0.13281053  0.86719047  0.25930767  1.0
  Co  Co14  1  0.81526360  0.18473540  0.28717611  1.0
  Co  Co15  1  0.18542315  0.81457785  0.79395261  1.0
  Co  Co16  1  0.80664942  0.62548566  0.29393384  1.0
  Co  Co17  1  0.37451434  0.19335058  0.29393384  1.0
  Co  Co18  1  0.62937314  0.81449701  0.79026900  1.0
  Co  Co19  1  0.18550399  0.37062886  0.79026900  1.0

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