Dy3Hf2Sn3O

High-Entropy Materials HEA

MP-ID: mp-3294644 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Dy3Hf2Sn3O

MP-ID

mp-3294644

Elements

Sites

Density

10.3658

g/cm³

Volume

389.79

Å³

Cell a

8.6700

Cell b

8.6700

Cell c

5.9876

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
11.79	7.5085	1.8	(1,0,-1,0)
20.49	4.3350	4.0	(1,1,-2,0)
20.49	4.3350	2.0	(2,-1,-1,0)
23.70	3.7542	3.3	(2,0,-2,0)
29.84	2.9938	16.4	(0,0,0,2)
31.52	2.8379	55.8	(3,-1,-2,0)
32.19	2.7809	28.4	(1,0,-1,2)
34.99	2.5645	100.0	(2,1,-3,1)
34.99	2.5645	50.0	(3,-1,-2,1)
35.88	2.5028	14.4	(0,3,-3,0)
35.88	2.5028	28.8	(3,0,-3,0)
36.47	2.4635	68.3	(1,1,-2,2)
36.47	2.4635	34.1	(2,-1,-1,2)
38.46	2.3407	11.3	(2,0,-2,2)
41.67	2.1675	3.6	(4,-2,-2,0)
43.46	2.0825	5.6	(3,1,-4,0)
43.46	2.0825	2.8	(4,-1,-3,0)
44.45	2.0381	9.5	(2,2,-4,1)
44.45	2.0381	4.8	(4,-2,-2,1)
46.15	1.9669	2.8	(1,3,-4,1)
46.15	1.9669	5.6	(4,-1,-3,1)
47.34	1.9202	3.3	(3,0,-3,2)
48.50	1.8771	1.8	(4,0,-4,0)
52.09	1.7557	17.5	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.30068

eV/atom

Energy/atom

-30.90727

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9073

eV/atom

Volume/atom

21.65

Å³

c/a Ratio

0.6906

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.000

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

3.7999

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.274%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6858

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.703

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfltc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294644

Reference Citation

The crystal structure and related material properties of Dy3Hf2Sn3O were obtained from the Materials Project database (MP-ID: mp-3294644, 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_Dy3Hf2Sn3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67002784
_cell_length_b   8.67002934
_cell_length_c   5.98764219
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999427
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Hf2Sn3O
_chemical_formula_sum   'Dy6 Hf4 Sn6 O2'
_cell_volume   389.78718430
_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  0.77203194  0.77203194  0.75000000  1.0
  Dy  Dy1  1  0.22796806  0.00000000  0.75000000  1.0
  Dy  Dy2  1  0.00000000  0.22796806  0.75000000  1.0
  Dy  Dy3  1  0.22796806  0.22796806  0.25000000  1.0
  Dy  Dy4  1  0.77203194  0.00000000  0.25000000  1.0
  Dy  Dy5  1  1.00000000  0.77203194  0.25000000  1.0
  Hf  Hf6  1  0.66666700  0.33333300  0.00000000  1.0
  Hf  Hf7  1  0.33333300  0.66666700  0.00000000  1.0
  Hf  Hf8  1  0.33333300  0.66666700  0.50000000  1.0
  Hf  Hf9  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn10  1  0.40597792  0.40597792  0.75000000  1.0
  Sn  Sn11  1  0.59402208  0.00000000  0.75000000  1.0
  Sn  Sn12  1  1.00000000  0.59402208  0.75000000  1.0
  Sn  Sn13  1  0.59402208  0.59402208  0.25000000  1.0
  Sn  Sn14  1  0.40597792  0.00000000  0.25000000  1.0
  Sn  Sn15  1  0.00000000  0.40597792  0.25000000  1.0
  O  O16  1  0.00000000  0.00000000  0.00000000  1.0
  O  O17  1  0.00000000  0.00000000  0.50000000  1.0

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