Dy7Y(Be5Ir9)2

High-Entropy Materials HEA

MP-ID: mp-3294404 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Dy7Y(Be5Ir9)2

MP-ID

mp-3294404

Elements

Sites

Density

14.4724

g/cm³

Volume

548.04

Å³

Cell a

5.3986

Cell b

5.3986

Cell c

21.7129

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

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
4.07	21.7129	1.7	(0,0,0,1)
8.14	10.8564	1.3	(0,0,0,2)
19.42	4.5706	2.5	(1,0,-1,1)
20.68	4.2941	2.2	(1,0,-1,2)
22.64	3.9272	1.2	(1,0,-1,3)
24.60	3.6188	46.2	(0,0,0,6)
25.14	3.5425	2.2	(1,0,-1,4)
28.04	3.1818	8.4	(1,0,-1,5)
31.26	2.8617	27.4	(1,0,-1,6)
34.23	2.6196	2.3	(2,-1,-1,2)
34.71	2.5847	64.6	(1,0,-1,7)
37.20	2.4170	2.9	(2,-1,-1,4)
38.51	2.3377	41.1	(2,0,-2,0)
38.74	2.3242	100.0	(2,0,-2,1)
40.55	2.2245	18.6	(2,0,-2,3)
41.75	2.1637	54.5	(2,-1,-1,6)
42.15	2.1439	5.2	(1,0,-1,9)
43.99	2.0584	10.1	(2,0,-2,5)
43.99	2.0584	20.3	(2,-2,0,5)
46.23	1.9636	14.6	(2,0,-2,6)
47.51	1.9139	2.2	(2,-1,-1,8)
48.78	1.8669	5.5	(2,0,-2,7)
48.78	1.8669	11.0	(2,-2,0,7)
50.17	1.8185	3.5	(1,0,-1,11)

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Energy Properties

Formation Energy/atom

-0.79680

eV/atom

Energy/atom

-34.96442

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.9644

eV/atom

Volume/atom

15.22

Å³

c/a Ratio

4.0219

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1204

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3146

J/mol·K

Ω Parameter

0.7341

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4116

smaller = more stable mixing

VEC

7.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8082

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfljw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294404

Reference Citation

The crystal structure and related material properties of Dy7Y(Be5Ir9)2 were obtained from the Materials Project database (MP-ID: mp-3294404, 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_Dy7Y(Be5Ir9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39862472
_cell_length_b   5.39862443
_cell_length_c   21.71284572
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy7Y(Be5Ir9)2
_chemical_formula_sum   'Dy7 Y1 Be10 Ir18'
_cell_volume   548.04175898
_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  0.33333300  0.66666700  0.52601811  1.0
  Dy  Dy1  1  0.66666700  0.33333300  0.47415852  1.0
  Dy  Dy2  1  0.66666700  0.33333300  0.02586799  1.0
  Dy  Dy3  1  0.33333300  0.66666700  0.97409963  1.0
  Dy  Dy4  1  0.33333300  0.66666700  0.67363503  1.0
  Dy  Dy5  1  0.66666700  0.33333300  0.32632980  1.0
  Dy  Dy6  1  0.66666700  0.33333300  0.17363571  1.0
  Y  Y7  1  0.33333300  0.66666700  0.82629749  1.0
  Be  Be8  1  0.00000000  0.00000000  0.99968919  1.0
  Be  Be9  1  0.00000000  0.00000000  0.50032692  1.0
  Be  Be10  1  0.33333300  0.66666700  0.16907334  1.0
  Be  Be11  1  0.66666700  0.33333300  0.83079942  1.0
  Be  Be12  1  0.66666700  0.33333300  0.66918212  1.0
  Be  Be13  1  0.33333300  0.66666700  0.33090504  1.0
  Be  Be14  1  0.00000000  0.00000000  0.16929754  1.0
  Be  Be15  1  0.00000000  0.00000000  0.83060490  1.0
  Be  Be16  1  0.00000000  0.00000000  0.66937454  1.0
  Be  Be17  1  0.00000000  0.00000000  0.33069232  1.0
  Ir  Ir18  1  0.16608650  0.33217399  0.08948692  1.0
  Ir  Ir19  1  0.83387448  0.66774896  0.91038512  1.0
  Ir  Ir20  1  0.66782601  0.83391350  0.08948692  1.0
  Ir  Ir21  1  0.83387793  0.66775487  0.58971270  1.0
  Ir  Ir22  1  0.33225104  0.16612552  0.91038512  1.0
  Ir  Ir23  1  0.16608591  0.33217181  0.41052159  1.0
  Ir  Ir24  1  0.16608650  0.83391350  0.08948692  1.0
  Ir  Ir25  1  0.33224513  0.16612207  0.58971270  1.0
  Ir  Ir26  1  0.83387448  0.16612552  0.91038512  1.0
  Ir  Ir27  1  0.66782819  0.83391409  0.41052159  1.0
  Ir  Ir28  1  0.83387793  0.16612207  0.58971270  1.0
  Ir  Ir29  1  0.16608591  0.83391409  0.41052159  1.0
  Ir  Ir30  1  0.16646589  0.33293078  0.24999167  1.0
  Ir  Ir31  1  0.83354724  0.66709647  0.74990547  1.0
  Ir  Ir32  1  0.66706922  0.83353411  0.24999167  1.0
  Ir  Ir33  1  0.33290353  0.16645276  0.74990547  1.0
  Ir  Ir34  1  0.16646589  0.83353411  0.24999167  1.0
  Ir  Ir35  1  0.83354724  0.16645276  0.74990547  1.0

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