Dy5Co7(PRu)12

High-Entropy Materials HEA

MP-ID: mp-3293216 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Dy5Co7(PRu)12

MP-ID

mp-3293216

Elements

Sites

Density

9.4274

g/cm³

Volume

494.87

Å³

Cell a

12.2861

Cell b

12.2861

Cell c

3.7856

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.31	10.6400	1.6	(1,0,-1,0)
14.42	6.1430	1.1	(2,-1,-1,0)
16.66	5.3200	1.1	(2,0,-2,0)
22.10	4.0216	3.4	(3,-1,-2,0)
24.97	3.5666	6.2	(1,0,-1,1)
27.68	3.2228	15.3	(2,-1,-1,1)
28.95	3.0844	1.9	(2,0,-2,1)
29.07	3.0715	15.5	(4,-2,-2,0)
29.07	3.0715	7.7	(2,-4,2,0)
30.29	2.9510	1.9	(3,1,-4,0)
30.29	2.9510	3.8	(4,-1,-3,0)
32.48	2.7565	2.4	(3,-1,-2,1)
34.66	2.5882	15.8	(3,0,-3,1)
36.82	2.4410	6.6	(5,-2,-3,0)
37.71	2.3852	50.0	(2,2,-4,1)
37.71	2.3852	100.0	(4,-2,-2,1)
38.69	2.3274	33.0	(4,-1,-3,1)
38.78	2.3219	27.8	(5,-1,-4,0)
41.49	2.1764	2.4	(4,0,-4,1)
42.48	2.1280	6.0	(5,0,-5,0)
44.15	2.0515	1.6	(5,-2,-3,1)
44.23	2.0477	2.8	(3,3,-6,0)
44.23	2.0477	5.7	(6,-3,-3,0)
45.09	2.0108	2.8	(6,-2,-4,0)

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Energy Properties

Formation Energy/atom

-0.92590

eV/atom

Energy/atom

-19.41668

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4167

eV/atom

Volume/atom

13.75

Å³

c/a Ratio

0.3081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

P · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3250

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0161

J/mol·K

Ω Parameter

1.9942

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.861%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3357

smaller = more stable mixing

VEC

7.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

8.573

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9558

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293216

Reference Citation

The crystal structure and related material properties of Dy5Co7(PRu)12 were obtained from the Materials Project database (MP-ID: mp-3293216, 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_Dy5Co7(PRu)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.28605933
_cell_length_b   12.28605851
_cell_length_c   3.78564071
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999166
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy5Co7(PRu)12
_chemical_formula_sum   'Dy5 Co7 P12 Ru12'
_cell_volume   494.87469788
_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
  Dy  Dy0  1  0.66666700  0.33333300  0.00000000  1.0
  Dy  Dy1  1  0.33333300  0.66666700  0.00000000  1.0
  Dy  Dy2  1  0.18193658  0.18166615  0.50000000  1.0
  Dy  Dy3  1  0.81833385  0.00027043  0.50000000  1.0
  Dy  Dy4  1  0.99972957  0.81806342  0.50000000  1.0
  Co  Co5  1  0.19419835  0.82408266  0.00000000  1.0
  Co  Co6  1  0.62988431  0.80580165  0.00000000  1.0
  Co  Co7  1  0.17591734  0.37011569  0.00000000  1.0
  Co  Co8  1  0.71576391  0.72257876  0.50000000  1.0
  Co  Co9  1  0.27742124  0.99318515  0.50000000  1.0
  Co  Co10  1  0.00681485  0.28423609  0.50000000  1.0
  Co  Co11  1  0.00000000  0.00000000  0.00000000  1.0
  P  P12  1  0.36440003  0.36793634  0.00000000  1.0
  P  P13  1  0.63206366  0.99646369  0.00000000  1.0
  P  P14  1  0.00353631  0.63559997  0.00000000  1.0
  P  P15  1  0.83716575  0.31222676  0.50000000  1.0
  P  P16  1  0.68777324  0.52493999  0.50000000  1.0
  P  P17  1  0.47506001  0.16283425  0.50000000  1.0
  P  P18  1  0.31636175  0.83916809  0.50000000  1.0
  P  P19  1  0.52280634  0.68363825  0.50000000  1.0
  P  P20  1  0.16083191  0.47719366  0.50000000  1.0
  P  P21  1  0.81824385  0.82423305  0.00000000  1.0
  P  P22  1  0.17576695  0.99400981  0.00000000  1.0
  P  P23  1  0.00599019  0.18175615  0.00000000  1.0
  Ru  Ru24  1  0.54990949  0.56257382  0.00000000  1.0
  Ru  Ru25  1  0.43742618  0.98733466  0.00000000  1.0
  Ru  Ru26  1  0.01266534  0.45009051  0.00000000  1.0
  Ru  Ru27  1  0.82681709  0.19813270  0.00000000  1.0
  Ru  Ru28  1  0.80186730  0.62868440  0.00000000  1.0
  Ru  Ru29  1  0.37131560  0.17318291  0.00000000  1.0
  Ru  Ru30  1  0.63781409  0.12312935  0.50000000  1.0
  Ru  Ru31  1  0.87687065  0.51468573  0.50000000  1.0
  Ru  Ru32  1  0.48531427  0.36218591  0.50000000  1.0
  Ru  Ru33  1  0.13107665  0.64902418  0.50000000  1.0
  Ru  Ru34  1  0.51794753  0.86892335  0.50000000  1.0
  Ru  Ru35  1  0.35097582  0.48205247  0.50000000  1.0

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