Dy3LuGaSi3

高熵材料 HEA

MP-ID: mp-3254601 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Dy3LuGaSi3

MP-ID

mp-3254601

Elements

Sites

Density

7.8356

g/cm³

Volume

173.02

Å³

Cell a

3.8535

Cell b

4.2617

Cell c

10.5358

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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
8.39	10.5358	4.7	(0,0,1)
16.83	5.2679	1.1	(0,0,2)
22.51	3.9507	27.0	(0,1,1)
28.70	3.1102	52.8	(1,0,2)
32.46	2.7586	100.0	(1,1,1)
33.05	2.7103	50.1	(0,1,3)
34.04	2.6340	28.7	(0,0,4)
40.70	2.2169	35.2	(1,1,3)
41.53	2.1745	11.7	(1,0,4)
42.42	2.1309	23.5	(0,2,0)
47.17	1.9268	17.3	(2,0,0)
52.02	1.7579	20.9	(1,2,2)
52.87	1.7318	5.8	(2,1,1)
54.07	1.6961	19.2	(1,1,5)
55.47	1.6566	14.3	(0,2,4)
57.69	1.5979	10.0	(1,0,6)
58.80	1.5704	19.4	(2,1,3)
59.44	1.5551	11.6	(2,0,4)
60.87	1.5219	7.5	(1,2,4)
65.29	1.4291	13.0	(2,2,0)
65.80	1.4192	12.5	(0,1,7)
66.40	1.4078	1.5	(0,3,1)
71.32	1.3223	10.3	(1,3,1)
71.66	1.3169	5.4	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.85987

eV/atom

Energy/atom

-22.33354

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3335

eV/atom

Volume/atom

21.63

Å³

c/a Ratio

2.7341

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2106

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.375

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2555

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4381

J/mol·K

Ω Parameter

6.3574

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.423%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3240

smaller = more stable mixing

VEC

5.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.530

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdemz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3254601

Reference Citation

The crystal structure and related material properties of Dy3LuGaSi3 were obtained from the Materials Project database (MP-ID: mp-3254601, 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_Dy3LuGaSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85351285
_cell_length_b   4.26170019
_cell_length_c   10.53579129
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3LuGaSi3
_chemical_formula_sum   'Dy3 Lu1 Ga1 Si3'
_cell_volume   173.02420544
_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  0.00000000  0.00000000  0.35940318  1.0
  Dy  Dy1  1  0.00000000  0.50000000  0.85966883  1.0
  Dy  Dy2  1  0.50000000  0.00000000  0.64009091  1.0
  Lu  Lu3  1  0.50000000  0.50000000  0.14014360  1.0
  Ga  Ga4  1  0.00000000  0.00000000  0.07840219  1.0
  Si  Si5  1  0.00000000  0.50000000  0.57419010  1.0
  Si  Si6  1  0.50000000  0.50000000  0.42418061  1.0
  Si  Si7  1  0.50000000  0.00000000  0.92392158  1.0

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