Dy4Mg4RuRh3

高熵材料 HEA

MP-ID: mp-3293965 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Dy4Mg4RuRh3

MP-ID

mp-3293965

Elements

Sites

Density

7.8989

g/cm³

Volume

243.23

Å³

Cell a

4.0581

Cell b

7.0508

Cell c

8.5010

α Angle

90.31

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
16.29	5.4415	24.2	(0,1,-1)
16.38	5.4125	20.7	(0,1,1)
20.90	4.2504	31.8	(0,0,2)
24.30	3.6622	17.4	(1,0,1)
24.39	3.6489	13.2	(0,1,-2)
24.51	3.6314	10.9	(0,1,2)
25.26	3.5254	3.1	(0,2,0)
27.33	3.2627	6.1	(0,2,-1)
27.42	3.2531	20.7	(1,1,-1)
27.44	3.2502	7.7	(0,2,1)
27.47	3.2468	21.4	(1,1,1)
32.92	2.7208	7.2	(0,2,-2)
33.01	2.7133	53.8	(1,1,-2)
33.10	2.7063	8.0	(0,2,2)
33.10	2.7061	53.0	(1,1,2)
33.68	2.6614	23.4	(1,2,0)
34.03	2.6342	35.1	(0,1,-3)
34.17	2.6243	31.4	(0,1,3)
35.30	2.5428	99.6	(1,2,-1)
35.38	2.5368	100.0	(1,2,1)
38.76	2.3233	20.1	(1,0,3)
39.74	2.2684	5.8	(0,3,-1)
39.85	2.2621	4.6	(0,3,1)
40.84	2.2095	24.6	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.58911

eV/atom

Energy/atom

-20.79224

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7922

eV/atom

Volume/atom

20.27

Å³

c/a Ratio

2.0948

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.9777

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.834%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4709

smaller = more stable mixing

VEC

6.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.981

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfksz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293965

Reference Citation

The crystal structure and related material properties of Dy4Mg4RuRh3 were obtained from the Materials Project database (MP-ID: mp-3293965, 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_Dy4Mg4RuRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05805722
_cell_length_b   7.05084216
_cell_length_c   8.50095796
_cell_angle_alpha   90.31165133
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy4Mg4RuRh3
_chemical_formula_sum   'Dy4 Mg4 Ru1 Rh3'
_cell_volume   243.23193928
_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  0.25000000  0.53980459  0.17811083  1.0
  Dy  Dy1  1  0.75000000  0.46337114  0.82557152  1.0
  Dy  Dy2  1  0.25000000  0.03105476  0.32668831  1.0
  Dy  Dy3  1  0.75000000  0.96216419  0.67161536  1.0
  Mg  Mg4  1  0.25000000  0.13673975  0.94327734  1.0
  Mg  Mg5  1  0.75000000  0.86385259  0.05627252  1.0
  Mg  Mg6  1  0.25000000  0.63575501  0.55658299  1.0
  Mg  Mg7  1  0.75000000  0.36315708  0.44309945  1.0
  Ru  Ru8  1  0.75000000  0.74985180  0.36491178  1.0
  Rh  Rh9  1  0.25000000  0.25235871  0.63616407  1.0
  Rh  Rh10  1  0.75000000  0.24913935  0.13199433  1.0
  Rh  Rh11  1  0.25000000  0.75275404  0.86571150  1.0

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