Th(Co2B)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3294100 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Th(Co2B)6

MP-ID

mp-3294100

Elements

Sites

Density

8.8771

g/cm³

Volume

187.83

Å³

Cell a

5.9575

Cell b

5.9575

Cell c

5.9575

α Angle

104.23

β Angle

104.23

γ Angle

104.23

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
16.24	5.4596	5.4	(1,0,0)
18.87	4.7019	12.5	(1,0,-1)
24.99	3.5627	14.0	(1,-1,1)
24.99	3.5627	7.0	(1,1,-1)
26.59	3.3527	9.9	(1,1,0)
31.51	2.8396	26.2	(2,0,-1)
32.81	2.7298	45.5	(2,0,0)
33.00	2.7146	38.4	(2,-1,-1)
36.64	2.4526	2.2	(1,1,1)
38.12	2.3608	6.2	(2,1,-1)
41.53	2.1745	20.5	(2,0,1)
41.53	2.1745	41.0	(2,1,0)
41.84	2.1593	100.0	(2,1,-2)
46.27	1.9622	5.4	(3,-1,-1)
47.22	1.9249	28.3	(3,0,-1)
50.13	1.8199	8.0	(2,-1,2)
50.13	1.8199	4.0	(0,3,0)
51.29	1.7814	2.0	(2,-2,2)
51.29	1.7814	1.0	(2,2,-2)
54.03	1.6972	4.1	(3,-1,1)
54.03	1.6972	8.3	(3,1,-1)
54.76	1.6763	5.0	(2,0,2)
54.76	1.6763	2.5	(2,2,0)
55.13	1.6658	6.4	(3,-2,1)

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Energy Properties

Formation Energy/atom

-0.27983

eV/atom

Energy/atom

-14.82531

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8253

eV/atom

Volume/atom

9.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9300

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.047540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.632

Element Family

3d-TM

Solute Fraction

0.368

Interstitial Fraction

0.316

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

0.3691

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.741%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1593

smaller = more stable mixing

VEC

6.737

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.900

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294100

Reference Citation

The crystal structure and related material properties of Th(Co2B)6 were obtained from the Materials Project database (MP-ID: mp-3294100, 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_Th(Co2B)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95750957
_cell_length_b   5.95750933
_cell_length_c   5.95750960
_cell_angle_alpha   104.22788043
_cell_angle_beta   104.22787742
_cell_angle_gamma   104.22788911
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th(Co2B)6
_chemical_formula_sum   'Th1 Co12 B6'
_cell_volume   187.82607478
_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  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.86575981  0.13424019  1.0
  Co  Co2  1  0.86575981  0.50000000  0.13424019  1.0
  Co  Co3  1  0.50000000  0.13424019  0.86575981  1.0
  Co  Co4  1  0.45854840  0.18540881  0.45854840  1.0
  Co  Co5  1  0.81459119  0.54145160  0.54145160  1.0
  Co  Co6  1  0.18540881  0.45854840  0.45854840  1.0
  Co  Co7  1  0.54145160  0.54145160  0.81459119  1.0
  Co  Co8  1  0.13424019  0.86575981  0.50000000  1.0
  Co  Co9  1  0.86575981  0.13424019  0.50000000  1.0
  Co  Co10  1  0.54145160  0.81459119  0.54145160  1.0
  Co  Co11  1  0.13424019  0.50000000  0.86575981  1.0
  Co  Co12  1  0.45854840  0.45854840  0.18540881  1.0
  B  B13  1  0.67170985  0.22938058  0.22938058  1.0
  B  B14  1  0.22938058  0.22938058  0.67170985  1.0
  B  B15  1  0.22938058  0.67170985  0.22938058  1.0
  B  B16  1  0.77061942  0.77061942  0.32829015  1.0
  B  B17  1  0.77061942  0.32829015  0.77061942  1.0
  B  B18  1  0.32829015  0.77061942  0.77061942  1.0

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