Dy3Ho(CuSi3)2

High-Entropy Materials HEA

MP-ID: mp-3252649 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Dy3Ho(CuSi3)2

MP-ID

mp-3252649

Elements

Sites

Density

7.1201

g/cm³

Volume

221.10

Å³

Cell a

7.9786

Cell b

7.9446

Cell c

5.6700

α Angle

69.46

β Angle

68.82

γ Angle

41.72

Space Group

F222

Point Group

222

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
12.87	6.8785	1.6	(1,1,0)
16.92	5.2415	1.3	(1,0,0)
21.99	4.0429	24.4	(1,0,1)
22.36	3.9753	1.4	(0,1,1)
24.98	3.5653	6.1	(1,1,-1)
25.89	3.4419	75.4	(1,0,-1)
25.91	3.4392	37.6	(2,2,0)
31.56	2.8346	1.4	(1,1,2)
34.21	2.6208	100.0	(0,0,2)
34.21	2.6208	100.0	(2,0,0)
34.23	2.6196	99.9	(3,2,1)
35.78	2.5098	1.9	(2,1,2)
40.88	2.2074	1.3	(2,0,-1)
44.84	2.0215	33.1	(2,0,2)
45.64	1.9877	31.6	(0,2,2)
45.68	1.9862	63.1	(3,2,-1)
51.21	1.7838	3.0	(1,2,3)
51.21	1.7838	3.0	(1,-2,-1)
51.25	1.7827	5.9	(2,2,-2)
51.25	1.7827	5.9	(4,2,0)
52.50	1.7431	16.8	(3,0,1)
52.50	1.7431	5.6	(1,-2,1)
52.51	1.7427	11.2	(4,2,2)
53.23	1.7209	11.0	(2,0,-2)

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Energy Properties

Formation Energy/atom

-0.79978

eV/atom

Energy/atom

-17.73002

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.7300

eV/atom

Volume/atom

18.43

Å³

c/a Ratio

0.7106

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

2.5721

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.059%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3194

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbpx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252649

Reference Citation

The crystal structure and related material properties of Dy3Ho(CuSi3)2 were obtained from the Materials Project database (MP-ID: mp-3252649, 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_Dy3Ho(CuSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97861899
_cell_length_b   7.94458501
_cell_length_c   5.66995805
_cell_angle_alpha   69.46197884
_cell_angle_beta   68.81923150
_cell_angle_gamma   41.71878557
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Ho(CuSi3)2
_chemical_formula_sum   'Dy3 Ho1 Cu2 Si6'
_cell_volume   221.10013368
_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  0.25617144  0.74382856  0.25617244  1.0
  Dy  Dy1  1  0.74382756  0.25617244  0.74382856  1.0
  Dy  Dy2  1  0.74999900  0.75000100  0.75000000  1.0
  Ho  Ho3  1  0.24999900  0.25000100  0.25000000  1.0
  Cu  Cu4  1  0.83319590  0.83319590  0.16680410  1.0
  Cu  Cu5  1  0.16680410  0.16680410  0.83319590  1.0
  Si  Si6  1  0.84079154  0.32839137  0.15936018  1.0
  Si  Si7  1  0.67145791  0.15936018  0.32839137  1.0
  Si  Si8  1  0.66890128  0.66890228  0.33109872  1.0
  Si  Si9  1  0.33109772  0.33109872  0.66890228  1.0
  Si  Si10  1  0.32839137  0.84079054  0.67145791  1.0
  Si  Si11  1  0.15936018  0.67145791  0.84079054  1.0

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