Y3Th(ReB6)2

High-Entropy Materials HEA

MP-ID: mp-3292139 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Y3Th(ReB6)2

MP-ID

mp-3292139

Elements

Sites

Density

8.2977

g/cm³

Volume

400.60

Å³

Cell a

3.7324

Cell b

9.2236

Cell c

11.6367

α Angle

89.86

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

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
7.60	11.6366	22.6	(0,0,1)
9.59	9.2235	3.8	(0,1,0)
12.23	7.2367	20.1	(0,1,1)
12.26	7.2199	1.3	(0,1,-1)
15.23	5.8183	5.5	(0,0,2)
18.05	4.9158	1.7	(0,1,-2)
19.25	4.6118	3.5	(0,2,0)
20.70	4.2908	9.3	(0,2,1)
23.84	3.7324	100.0	(1,0,0)
24.66	3.6100	3.4	(0,2,-2)
24.92	3.5725	8.8	(0,1,-3)
25.06	3.5541	3.7	(1,0,1)
26.88	3.3172	7.1	(1,1,1)
28.41	3.1416	1.7	(1,0,2)
29.04	3.0745	1.8	(0,3,0)
30.04	2.9743	20.6	(0,3,1)
30.07	2.9720	15.2	(0,2,3)
30.08	2.9708	17.1	(0,3,-1)
30.14	2.9650	14.5	(0,2,-3)
30.73	2.9092	15.4	(0,0,4)
30.82	2.9013	2.5	(1,2,0)
31.78	2.8161	5.1	(1,2,1)
32.24	2.7763	17.6	(0,1,4)
32.29	2.7725	22.7	(0,1,-4)

Get direct link

Energy Properties

Formation Energy/atom

-0.68200

eV/atom

Energy/atom

-18.87053

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8705

eV/atom

Volume/atom

11.13

Å³

c/a Ratio

3.1177

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0049

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.8921

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.581%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3276

smaller = more stable mixing

VEC

3.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.485

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiat

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292139

Reference Citation

The crystal structure and related material properties of Y3Th(ReB6)2 were obtained from the Materials Project database (MP-ID: mp-3292139, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y3Th(ReB6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73240202
_cell_length_b   9.22355594
_cell_length_c   11.63666802
_cell_angle_alpha   89.86391637
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Th(ReB6)2
_chemical_formula_sum   'Y6 Th2 Re4 B24'
_cell_volume   400.60302215
_cell_formula_units_Z   2
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  0.00000000  0.32457216  0.41527594  1.0
  Y  Y1  1  0.00000000  0.67542784  0.58472406  1.0
  Y  Y2  1  0.00000000  0.44312227  0.13137092  1.0
  Y  Y3  1  0.00000000  0.55687773  0.86862908  1.0
  Y  Y4  1  0.00000000  0.94289683  0.37257965  1.0
  Y  Y5  1  0.00000000  0.05710317  0.62742035  1.0
  Th  Th6  1  0.00000000  0.82189199  0.08688645  1.0
  Th  Th7  1  0.00000000  0.17810801  0.91311355  1.0
  Re  Re8  1  0.00000000  0.13808983  0.18010240  1.0
  Re  Re9  1  0.00000000  0.86191017  0.81989760  1.0
  Re  Re10  1  0.00000000  0.63827963  0.32141135  1.0
  Re  Re11  1  0.00000000  0.36172037  0.67858865  1.0
  B  B12  1  0.50000000  0.05601182  0.07097978  1.0
  B  B13  1  0.50000000  0.94398818  0.92902122  1.0
  B  B14  1  0.50000000  0.55337451  0.43315793  1.0
  B  B15  1  0.50000000  0.44662549  0.56684107  1.0
  B  B16  1  0.50000000  0.24922547  0.08548173  1.0
  B  B17  1  0.50000000  0.75077453  0.91451827  1.0
  B  B18  1  0.50000000  0.74749588  0.41936538  1.0
  B  B19  1  0.50000000  0.25250412  0.58063462  1.0
  B  B20  1  0.50000000  0.29121920  0.23626269  1.0
  B  B21  1  0.50000000  0.70878080  0.76373731  1.0
  B  B22  1  0.50000000  0.78952003  0.26848916  1.0
  B  B23  1  0.50000000  0.21047997  0.73151084  1.0
  B  B24  1  0.50000000  0.13149241  0.31563223  1.0
  B  B25  1  0.50000000  0.86850759  0.68436777  1.0
  B  B26  1  0.50000000  0.62926099  0.18895158  1.0
  B  B27  1  0.50000000  0.37073901  0.81104842  1.0
  B  B28  1  0.50000000  0.48278723  0.28956467  1.0
  B  B29  1  0.50000000  0.51721277  0.71043533  1.0
  B  B30  1  0.50000000  0.98539998  0.21531997  1.0
  B  B31  1  0.50000000  0.01460002  0.78468003  1.0
  B  B32  1  0.50000000  0.10350457  0.47130513  1.0
  B  B33  1  0.50000000  0.89649543  0.52869487  1.0
  B  B34  1  0.50000000  0.59947210  0.02773570  1.0
  B  B35  1  0.50000000  0.40052790  0.97226430  1.0

Get direct link