Dy3Ho2Si3O

High-Entropy Materials HEA

MP-ID: mp-3294194 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Dy3Ho2Si3O

MP-ID

mp-3294194

Elements

Sites

Density

8.1450

g/cm³

Volume

374.15

Å³

Cell a

8.3498

Cell b

8.3498

Cell c

6.1969

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

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
12.24	7.2311	3.1	(1,0,-1,0)
21.28	4.1749	8.8	(1,1,-2,0)
21.28	4.1749	17.5	(2,-1,-1,0)
24.62	3.6156	33.2	(2,0,-2,0)
25.73	3.4624	15.2	(1,1,-2,1)
25.73	3.4624	30.4	(2,-1,-1,1)
28.81	3.0984	6.2	(0,0,0,2)
31.41	2.8480	41.0	(1,0,-1,2)
31.41	2.8480	20.5	(1,-1,0,2)
32.77	2.7331	20.4	(2,1,-3,0)
32.77	2.7331	40.8	(3,-1,-2,0)
35.91	2.5007	100.0	(3,-1,-2,1)
35.91	2.5007	20.0	(2,-3,1,1)
36.10	2.4881	99.5	(2,-1,-1,2)
37.31	2.4104	35.4	(3,0,-3,0)
43.35	2.0874	2.2	(4,-2,-2,0)
43.35	2.0874	1.1	(2,-4,2,0)
45.87	1.9782	6.9	(4,-2,-2,1)
47.81	1.9025	7.3	(3,0,-3,2)
47.81	1.9025	3.6	(3,-3,0,2)
49.21	1.8514	8.2	(2,-1,-1,3)
50.48	1.8078	4.1	(4,0,-4,0)
50.48	1.8078	2.0	(4,-4,0,0)
52.89	1.7312	35.8	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-1.40340

eV/atom

Energy/atom

-22.95917

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9592

eV/atom

Volume/atom

20.79

Å³

c/a Ratio

0.7422

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2914

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.639%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6896

smaller = more stable mixing

VEC

7.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294194

Reference Citation

The crystal structure and related material properties of Dy3Ho2Si3O were obtained from the Materials Project database (MP-ID: mp-3294194, 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_Dy3Ho2Si3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34974520
_cell_length_b   8.34974500
_cell_length_c   6.19686130
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999299
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Ho2Si3O
_chemical_formula_sum   'Dy6 Ho4 Si6 O2'
_cell_volume   374.15269122
_cell_formula_units_Z   2
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  0.76860166  0.76860166  0.25000000  1.0
  Dy  Dy1  1  0.76860166  1.00000000  0.75000000  1.0
  Dy  Dy2  1  0.00000000  0.23139834  0.25000000  1.0
  Dy  Dy3  1  1.00000000  0.76860166  0.75000000  1.0
  Dy  Dy4  1  0.23139834  0.23139834  0.75000000  1.0
  Dy  Dy5  1  0.23139834  0.00000000  0.25000000  1.0
  Ho  Ho6  1  0.66666700  0.33333300  0.00000000  1.0
  Ho  Ho7  1  0.33333300  0.66666700  0.50000000  1.0
  Ho  Ho8  1  0.33333300  0.66666700  0.00000000  1.0
  Ho  Ho9  1  0.66666700  0.33333300  0.50000000  1.0
  Si  Si10  1  0.39905195  0.00000000  0.75000000  1.0
  Si  Si11  1  0.39905195  0.39905195  0.25000000  1.0
  Si  Si12  1  1.00000000  0.60094805  0.25000000  1.0
  Si  Si13  1  0.00000000  0.39905195  0.75000000  1.0
  Si  Si14  1  0.60094805  0.60094805  0.75000000  1.0
  Si  Si15  1  0.60094805  1.00000000  0.25000000  1.0
  O  O16  1  0.00000000  0.00000000  0.50000000  1.0
  O  O17  1  0.00000000  0.00000000  0.00000000  1.0

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