Ce4Th(TcB3)2

高熵材料 HEA

MP-ID: mp-3293954 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ce4Th(TcB3)2

MP-ID

mp-3293954

Elements

Sites

Density

8.3971

g/cm³

Volume

208.31

Å³

Cell a

5.4708

Cell b

5.4708

Cell c

8.6351

α Angle

71.53

β Angle

71.53

γ Angle

60.00

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
11.01	8.0367	2.8	(0,0,1)
19.09	4.6489	3.7	(1,1,1)
19.09	4.6489	7.5	(1,0,0)
20.14	4.4095	7.2	(1,1,0)
22.12	4.0183	22.0	(0,0,2)
23.89	3.7249	9.6	(1,1,2)
26.37	3.3795	20.0	(1,1,-1)
32.13	2.7859	42.5	(1,0,-2)
32.74	2.7354	50.0	(1,2,1)
32.74	2.7354	100.0	(2,1,1)
33.45	2.6789	5.7	(0,0,3)
34.64	2.5895	1.2	(1,2,0)
34.64	2.5895	6.2	(2,1,2)
35.30	2.5429	37.5	(1,1,-2)
38.17	2.3576	2.0	(2,2,1)
38.74	2.3245	1.4	(2,2,2)
39.87	2.2612	6.8	(1,2,-1)
39.87	2.2612	33.8	(2,1,-1)
40.93	2.2047	1.6	(2,0,2)
42.05	2.1488	5.9	(1,0,-3)
42.52	2.1262	5.9	(2,2,3)
45.13	2.0092	12.0	(0,0,4)
46.53	1.9518	10.3	(2,2,-1)
46.53	1.9518	5.1	(2,0,3)

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Energy Properties

Formation Energy/atom

-0.54289

eV/atom

Energy/atom

-23.06945

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0695

eV/atom

Volume/atom

16.02

Å³

c/a Ratio

1.5784

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8207

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

1.3326

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.373%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4182

smaller = more stable mixing

VEC

3.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.652

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293954

Reference Citation

The crystal structure and related material properties of Ce4Th(TcB3)2 were obtained from the Materials Project database (MP-ID: mp-3293954, 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_Ce4Th(TcB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47075948
_cell_length_b   5.47075977
_cell_length_c   8.63504884
_cell_angle_alpha   71.53191404
_cell_angle_beta   71.53191547
_cell_angle_gamma   59.99999258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4Th(TcB3)2
_chemical_formula_sum   'Ce4 Th1 Tc2 B6'
_cell_volume   208.30546711
_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
  Ce  Ce0  1  0.74878381  0.74878381  0.75364856  1.0
  Ce  Ce1  1  0.25121619  0.25121619  0.24635144  1.0
  Ce  Ce2  1  0.58474802  0.58474802  0.24575395  1.0
  Ce  Ce3  1  0.41525198  0.41525198  0.75424605  1.0
  Th  Th4  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc5  1  0.88969768  0.88969768  0.33090795  1.0
  Tc  Tc6  1  0.11030232  0.11030232  0.66909305  1.0
  B  B7  1  0.50000000  0.17045652  0.50000000  1.0
  B  B8  1  0.82954348  0.50000000  0.50000000  1.0
  B  B9  1  0.17045652  0.82954348  0.50000000  1.0
  B  B10  1  0.17045652  0.50000000  0.50000000  1.0
  B  B11  1  0.82954348  0.17045652  0.50000000  1.0
  B  B12  1  0.50000000  0.82954348  0.50000000  1.0

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