Dy3Ga8HgRu3

高熵材料 HEA

MP-ID: mp-3295105 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Dy3Ga8HgRu3

MP-ID

mp-3295105

Elements

Sites

Density

9.7678

g/cm³

Volume

263.35

Å³

Cell a

6.4098

Cell b

6.4098

Cell c

6.4098

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
13.82	6.4098	2.8	(1,0,0)
27.84	3.2049	14.8	(2,0,0)
31.20	2.8665	28.9	(2,1,0)
34.27	2.6168	1.4	(2,1,1)
39.78	2.2662	100.0	(2,2,0)
42.30	2.1366	11.3	(2,2,1)
44.71	2.0270	2.1	(3,1,0)
49.24	1.8503	6.8	(2,2,2)
57.51	1.6025	13.5	(4,0,0)
59.46	1.5546	10.9	(3,2,2)
65.08	1.4333	13.0	(4,2,0)
66.89	1.3987	4.5	(4,2,1)
68.68	1.3666	1.9	(3,3,2)
72.20	1.3084	24.2	(4,2,2)
73.94	1.2820	3.7	(4,3,0)
80.73	1.1903	7.1	(4,3,2)
85.74	1.1331	6.9	(4,4,0)
89.06	1.0993	2.1	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.63323

eV/atom

Energy/atom

-21.50849

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5085

eV/atom

Volume/atom

17.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0056

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

Ga · 0.533

Element Family

PostTransition-Noble

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

3.7997

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.179%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3189

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.625

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmkv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295105

Reference Citation

The crystal structure and related material properties of Dy3Ga8HgRu3 were obtained from the Materials Project database (MP-ID: mp-3295105, 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_Dy3Ga8HgRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40978109
_cell_length_b   6.40978109
_cell_length_c   6.40978109
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Ga8HgRu3
_chemical_formula_sum   'Dy3 Ga8 Hg1 Ru3'
_cell_volume   263.34773817
_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  0.50000000  0.50000000  0.00000000  1.0
  Dy  Dy1  1  0.50000000  0.00000000  0.50000000  1.0
  Dy  Dy2  1  0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga3  1  0.20759719  0.20759719  0.79240281  1.0
  Ga  Ga4  1  0.20759719  0.79240281  0.20759719  1.0
  Ga  Ga5  1  0.79240281  0.20759719  0.20759719  1.0
  Ga  Ga6  1  0.79240281  0.79240281  0.79240281  1.0
  Ga  Ga7  1  0.79240281  0.79240281  0.20759719  1.0
  Ga  Ga8  1  0.79240281  0.20759719  0.79240281  1.0
  Ga  Ga9  1  0.20759719  0.79240281  0.79240281  1.0
  Ga  Ga10  1  0.20759719  0.20759719  0.20759719  1.0
  Hg  Hg11  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru12  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.50000000  0.00000000  1.0
  Ru  Ru14  1  0.50000000  0.00000000  0.00000000  1.0

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