Y4Th(FeB3)2

High-Entropy Materials HEA

MP-ID: mp-3293980 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Y4Th(FeB3)2

MP-ID

mp-3293980

Elements

Sites

Density

6.6470

g/cm³

Volume

190.92

Å³

Cell a

5.4290

Cell b

5.4290

Cell c

8.1099

α Angle

70.44

β Angle

70.44

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
11.83	7.4797	11.3	(0,0,1)
19.29	4.6017	9.3	(1,0,0)
19.29	4.6017	18.5	(1,1,1)
20.48	4.3363	22.0	(1,1,0)
23.79	3.7398	5.1	(0,0,2)
24.71	3.6034	25.2	(1,0,-1)
27.48	3.2463	36.1	(1,1,-1)
33.00	2.7145	50.0	(2,1,1)
33.00	2.7145	100.0	(1,-1,0)
33.84	2.6486	52.9	(1,0,-2)
35.17	2.5516	17.3	(2,1,0)
35.17	2.5516	3.5	(1,2,0)
36.02	2.4932	5.8	(0,0,3)
37.33	2.4088	41.0	(1,1,-2)
38.51	2.3380	3.4	(2,0,1)
38.51	2.3380	1.7	(0,2,1)
39.15	2.3008	3.0	(2,0,0)
39.15	2.3008	1.5	(0,2,0)
41.09	2.1968	2.6	(2,1,-1)
41.09	2.1968	13.0	(2,1,3)
41.66	2.1681	4.4	(2,2,0)
41.66	2.1681	2.2	(0,2,2)
43.46	2.0824	7.2	(2,0,-1)
43.46	2.0824	3.6	(0,2,-1)

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Energy Properties

Formation Energy/atom

-0.48652

eV/atom

Energy/atom

-17.99688

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9969

eV/atom

Volume/atom

14.69

Å³

c/a Ratio

1.4938

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3931

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

High-Entropy Alloy Features

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

0.6421

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.701%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3730

smaller = more stable mixing

VEC

3.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.430

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293980

Reference Citation

The crystal structure and related material properties of Y4Th(FeB3)2 were obtained from the Materials Project database (MP-ID: mp-3293980, 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_Y4Th(FeB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42894751
_cell_length_b   5.42894628
_cell_length_c   8.10986072
_cell_angle_alpha   70.44492786
_cell_angle_beta   70.44493099
_cell_angle_gamma   59.99999509
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Th(FeB3)2
_chemical_formula_sum   'Y4 Th1 Fe2 B6'
_cell_volume   190.91664795
_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
  Y  Y0  1  0.74823712  0.74823712  0.75529065  1.0
  Y  Y1  1  0.25176288  0.25176288  0.24470935  1.0
  Y  Y2  1  0.58464921  0.58464921  0.24605236  1.0
  Y  Y3  1  0.41535079  0.41535079  0.75394764  1.0
  Th  Th4  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.88718043  0.88718043  0.33845670  1.0
  Fe  Fe6  1  0.11281957  0.11281957  0.66154330  1.0
  B  B7  1  0.50000000  0.16685379  0.50000000  1.0
  B  B8  1  0.83314621  0.50000000  0.50000000  1.0
  B  B9  1  0.16685379  0.83314621  0.50000000  1.0
  B  B10  1  0.16685379  0.50000000  0.50000000  1.0
  B  B11  1  0.83314621  0.16685379  0.50000000  1.0
  B  B12  1  0.50000000  0.83314621  0.50000000  1.0

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