DyB4Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-984836 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

DyB4Ru

MP-ID

mp-984836

Elements

Sites

Density

8.3936

g/cm³

Volume

242.79

Å³

Cell a

3.5519

Cell b

5.9447

Cell c

11.4986

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
21.50	4.1327	5.2	(0,1,2)
25.07	3.5519	100.0	(1,0,0)
27.69	3.2213	23.0	(0,1,3)
31.08	2.8777	69.0	(0,2,1)
31.11	2.8747	40.7	(0,0,4)
33.26	2.6937	6.4	(1,1,2)
34.66	2.5880	23.8	(0,1,4)
37.70	2.3862	26.5	(1,1,3)
38.32	2.3488	25.6	(0,2,3)
40.34	2.2360	83.4	(1,2,1)
40.36	2.2345	48.3	(1,0,4)
42.13	2.1448	3.6	(0,1,5)
43.26	2.0917	31.9	(1,1,4)
46.34	1.9592	36.2	(1,2,3)
48.60	1.8734	2.6	(0,3,2)
49.65	1.8361	5.4	(1,1,5)
50.00	1.8240	1.2	(0,1,6)
50.16	1.8189	12.8	(0,2,5)
51.45	1.7760	23.0	(2,0,0)
51.95	1.7602	6.1	(0,3,3)
55.45	1.6570	2.0	(1,3,2)
56.39	1.6317	1.0	(2,1,2)
56.40	1.6315	4.4	(0,3,4)
56.74	1.6226	1.2	(1,1,6)

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Energy Properties

Formation Energy/atom

-0.63350

eV/atom

Energy/atom

-7.40189

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.1634

eV/atom

Volume/atom

10.12

Å³

c/a Ratio

3.2373

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

3.0582

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.263%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3229

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.379

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (1)

aaafzxpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984836

Reference Citation

The crystal structure and related material properties of DyB4Ru were obtained from the Materials Project database (MP-ID: mp-984836, 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_DyB4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55193175
_cell_length_b   5.94465373
_cell_length_c   11.49862052
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyB4Ru
_chemical_formula_sum   'Dy4 B16 Ru4'
_cell_volume   242.79342203
_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
  Dy  Dy0  1  0.00000000  0.12864344  0.64999659  1.0
  Dy  Dy1  1  -0.00000000  0.87135656  0.35000341  1.0
  Dy  Dy2  1  0.00000000  0.62864344  0.85000341  1.0
  Dy  Dy3  1  -0.00000000  0.37135656  0.14999659  1.0
  B  B4  1  0.50000000  0.47602262  0.69141340  1.0
  B  B5  1  0.50000000  0.52397738  0.30858660  1.0
  B  B6  1  0.50000000  0.97602262  0.80858660  1.0
  B  B7  1  0.50000000  0.02397738  0.19141340  1.0
  B  B8  1  0.50000000  0.28855741  0.81474972  1.0
  B  B9  1  0.50000000  0.71144259  0.18525028  1.0
  B  B10  1  0.50000000  0.78855741  0.68525028  1.0
  B  B11  1  0.50000000  0.21144259  0.31474972  1.0
  B  B12  1  0.50000000  0.36349272  0.96976921  1.0
  B  B13  1  0.50000000  0.63650728  0.03023079  1.0
  B  B14  1  0.50000000  0.86349272  0.53023079  1.0
  B  B15  1  0.50000000  0.13650728  0.46976921  1.0
  B  B16  1  0.50000000  0.38807308  0.54663329  1.0
  B  B17  1  0.50000000  0.61192692  0.45336671  1.0
  B  B18  1  0.50000000  0.88807308  0.95336671  1.0
  B  B19  1  0.50000000  0.11192692  0.04663329  1.0
  Ru  Ru20  1  -0.00000000  0.14014505  0.90749277  1.0
  Ru  Ru21  1  -0.00000000  0.85985495  0.09250723  1.0
  Ru  Ru22  1  0.00000000  0.64014505  0.59250723  1.0
  Ru  Ru23  1  -0.00000000  0.35985495  0.40749277  1.0

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