GdYB6Ru

High-Entropy Materials HEA

MP-ID: mp-3296305 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

GdYB6Ru

MP-ID

mp-3296305

Elements

Sites

Density

7.0279

g/cm³

Volume

389.47

Å³

Cell a

3.6779

Cell b

9.1732

Cell c

11.5441

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
12.32	7.1819	8.2	(0,1,1)
18.16	4.8854	2.4	(0,1,2)
19.35	4.5866	3.3	(0,2,0)
24.20	3.6779	100.0	(1,0,0)
24.79	3.5909	2.4	(0,2,2)
27.24	3.2736	2.6	(1,1,1)
30.24	2.9558	46.0	(0,3,1)
30.32	2.9480	39.7	(0,2,3)
30.42	2.9383	2.9	(1,1,2)
30.99	2.8860	21.1	(0,0,4)
31.17	2.8693	2.1	(1,2,0)
32.52	2.7530	37.0	(0,1,4)
33.16	2.7020	19.0	(0,3,2)
34.92	2.5694	2.4	(1,2,2)
37.57	2.3940	10.4	(0,3,3)
39.10	2.3040	58.7	(1,3,1)
39.16	2.3002	50.9	(1,2,3)
39.29	2.2933	4.5	(0,4,0)
39.70	2.2705	27.7	(1,0,4)
40.95	2.2040	47.7	(1,1,4)
41.47	2.1775	26.6	(1,3,2)
43.90	2.0623	2.1	(0,2,5)
45.19	2.0064	15.5	(1,3,3)
46.08	1.9700	4.3	(0,4,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.70715

eV/atom

Energy/atom

-15.50863

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5086

eV/atom

Volume/atom

10.82

Å³

c/a Ratio

3.1388

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.1506

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.072280

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

0.7051

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3580

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.384

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoez

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296305

Reference Citation

The crystal structure and related material properties of GdYB6Ru were obtained from the Materials Project database (MP-ID: mp-3296305, 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_GdYB6Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67788836
_cell_length_b   9.17314981
_cell_length_c   11.54414328
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdYB6Ru
_chemical_formula_sum   'Gd4 Y4 B24 Ru4'
_cell_volume   389.47423877
_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  0.32304605  0.41403177  1.0
  Gd  Gd1  1  0.00000000  0.67695395  0.58596823  1.0
  Gd  Gd2  1  0.00000000  0.82304605  0.08596823  1.0
  Gd  Gd3  1  0.00000000  0.17695395  0.91403177  1.0
  Y  Y4  1  0.00000000  0.94405005  0.37276454  1.0
  Y  Y5  1  0.00000000  0.05594995  0.62723546  1.0
  Y  Y6  1  0.00000000  0.44405005  0.12723546  1.0
  Y  Y7  1  0.00000000  0.55594995  0.87276454  1.0
  B  B8  1  0.50000000  0.55455671  0.43183413  1.0
  B  B9  1  0.50000000  0.44544329  0.56816587  1.0
  B  B10  1  0.50000000  0.05455671  0.06816587  1.0
  B  B11  1  0.50000000  0.94544329  0.93183413  1.0
  B  B12  1  0.50000000  0.74760511  0.41918542  1.0
  B  B13  1  0.50000000  0.25239489  0.58081458  1.0
  B  B14  1  0.50000000  0.24760511  0.08081458  1.0
  B  B15  1  0.50000000  0.75239489  0.91918542  1.0
  B  B16  1  0.50000000  0.79019654  0.26691007  1.0
  B  B17  1  0.50000000  0.20980346  0.73308993  1.0
  B  B18  1  0.50000000  0.29019654  0.23308993  1.0
  B  B19  1  0.50000000  0.70980346  0.76691007  1.0
  B  B20  1  0.50000000  0.63215943  0.18568721  1.0
  B  B21  1  0.50000000  0.36784057  0.81431279  1.0
  B  B22  1  0.50000000  0.13215943  0.31431279  1.0
  B  B23  1  0.50000000  0.86784057  0.68568721  1.0
  B  B24  1  0.50000000  0.98501309  0.21299625  1.0
  B  B25  1  0.50000000  0.01498691  0.78700375  1.0
  B  B26  1  0.50000000  0.48501309  0.28700375  1.0
  B  B27  1  0.50000000  0.51498691  0.71299625  1.0
  B  B28  1  0.50000000  0.61047534  0.03044426  1.0
  B  B29  1  0.50000000  0.38952466  0.96955574  1.0
  B  B30  1  0.50000000  0.11047534  0.46955574  1.0
  B  B31  1  0.50000000  0.88952466  0.53044426  1.0
  Ru  Ru32  1  0.00000000  0.63840692  0.32081346  1.0
  Ru  Ru33  1  0.00000000  0.36159308  0.67918654  1.0
  Ru  Ru34  1  0.00000000  0.13840692  0.17918654  1.0
  Ru  Ru35  1  0.00000000  0.86159308  0.82081346  1.0

Get direct link