GdDyReB6

High-Entropy Materials HEA

MP-ID: mp-3292819 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

GdDyReB6

MP-ID

mp-3292819

Elements

Sites

Density

9.6280

g/cm³

Volume

393.80

Å³

Cell a

3.6964

Cell b

9.1926

Cell c

11.5895

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
15.29	5.7948	5.2	(0,0,2)
18.10	4.9021	4.6	(0,1,2)
20.79	4.2726	1.2	(0,2,1)
24.08	3.6964	100.0	(1,0,0)
28.65	3.1163	1.7	(1,0,2)
30.17	2.9624	33.1	(0,3,1)
30.22	2.9573	28.6	(0,2,3)
30.28	2.9514	1.7	(1,1,2)
30.86	2.8974	19.4	(0,0,4)
32.40	2.7634	30.4	(0,1,4)
33.07	2.7088	23.4	(0,3,2)
36.66	2.4510	1.2	(0,2,4)
37.46	2.4007	14.6	(0,3,3)
38.96	2.3116	39.8	(1,3,1)
39.00	2.3092	35.0	(1,2,3)
39.20	2.2981	5.1	(0,4,0)
39.52	2.2803	24.1	(1,0,4)
40.00	2.2543	2.2	(0,4,1)
40.12	2.2476	3.3	(0,1,5)
40.77	2.2133	38.2	(1,1,4)
41.32	2.1849	30.3	(1,3,2)
42.31	2.1363	1.6	(0,4,2)
42.96	2.1053	1.6	(0,3,4)
43.74	2.0696	1.1	(0,2,5)

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Energy Properties

Formation Energy/atom

-0.66682

eV/atom

Energy/atom

-19.76321

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.7632

eV/atom

Volume/atom

10.94

Å³

c/a Ratio

3.1354

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.5696

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.070010

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

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

1.5742

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.921%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3395

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjax

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292819

Reference Citation

The crystal structure and related material properties of GdDyReB6 were obtained from the Materials Project database (MP-ID: mp-3292819, 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_GdDyReB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69635687
_cell_length_b   9.19256056
_cell_length_c   11.58951627
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdDyReB6
_chemical_formula_sum   'Gd4 Dy4 Re4 B24'
_cell_volume   393.79999270
_cell_formula_units_Z   4
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
  Gd  Gd0  1  0.00000000  0.32361913  0.41412633  1.0
  Gd  Gd1  1  0.00000000  0.67638087  0.58587367  1.0
  Gd  Gd2  1  0.00000000  0.82361913  0.08587367  1.0
  Gd  Gd3  1  0.00000000  0.17638087  0.91412633  1.0
  Dy  Dy4  1  0.00000000  0.94265088  0.36917582  1.0
  Dy  Dy5  1  0.00000000  0.05734912  0.63082418  1.0
  Dy  Dy6  1  0.00000000  0.44265088  0.13082418  1.0
  Dy  Dy7  1  0.00000000  0.55734912  0.86917582  1.0
  Re  Re8  1  0.00000000  0.63892816  0.32026135  1.0
  Re  Re9  1  0.00000000  0.36107184  0.67973865  1.0
  Re  Re10  1  0.00000000  0.13892816  0.17973865  1.0
  Re  Re11  1  0.00000000  0.86107184  0.82026135  1.0
  B  B12  1  0.50000000  0.55391369  0.43211059  1.0
  B  B13  1  0.50000000  0.44608631  0.56788941  1.0
  B  B14  1  0.50000000  0.05391369  0.06788941  1.0
  B  B15  1  0.50000000  0.94608631  0.93211059  1.0
  B  B16  1  0.50000000  0.74892204  0.41759946  1.0
  B  B17  1  0.50000000  0.25107796  0.58240054  1.0
  B  B18  1  0.50000000  0.24892204  0.08240054  1.0
  B  B19  1  0.50000000  0.75107796  0.91759946  1.0
  B  B20  1  0.50000000  0.79133000  0.26542485  1.0
  B  B21  1  0.50000000  0.20867000  0.73457515  1.0
  B  B22  1  0.50000000  0.29133000  0.23457515  1.0
  B  B23  1  0.50000000  0.70867000  0.76542485  1.0
  B  B24  1  0.50000000  0.63057409  0.18616358  1.0
  B  B25  1  0.50000000  0.36942591  0.81383642  1.0
  B  B26  1  0.50000000  0.13057409  0.31383642  1.0
  B  B27  1  0.50000000  0.86942591  0.68616358  1.0
  B  B28  1  0.50000000  0.98331319  0.21198765  1.0
  B  B29  1  0.50000000  0.01668681  0.78801235  1.0
  B  B30  1  0.50000000  0.48331319  0.28801235  1.0
  B  B31  1  0.50000000  0.51668681  0.71198765  1.0
  B  B32  1  0.50000000  0.59864790  0.02753109  1.0
  B  B33  1  0.50000000  0.40135210  0.97246891  1.0
  B  B34  1  0.50000000  0.09864790  0.47246891  1.0
  B  B35  1  0.50000000  0.90135210  0.52753109  1.0

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