Dy9Tm(IrRu)2

High-Entropy Materials HEA

MP-ID: mp-3295830 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Dy9Tm(IrRu)2

MP-ID

mp-3295830

Elements

Sites

Density

10.2968

g/cm³

Volume

357.69

Å³

Cell a

6.4058

Cell b

7.1975

Cell c

8.4473

α Angle

96.48

β Angle

112.28

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
11.41	7.7582	6.8	(0,0,1)
12.39	7.1437	1.4	(0,1,0)
14.96	5.9211	16.7	(1,0,-1)
15.81	5.6071	4.9	(0,1,-1)
17.88	4.9621	4.4	(0,1,1)
19.92	4.4579	28.4	(1,-1,-1)
19.92	4.4579	28.4	(1,1,0)
22.93	3.8791	4.8	(0,0,2)
24.33	3.6578	6.1	(1,1,-2)
24.74	3.5980	1.8	(0,1,-2)
26.43	3.3719	4.7	(1,-1,-2)
27.86	3.2029	1.8	(2,0,-1)
28.58	3.1234	59.4	(1,-2,0)
28.76	3.1038	17.4	(0,2,1)
29.81	2.9973	8.3	(1,-2,-1)
29.81	2.9973	8.3	(1,2,0)
30.19	2.9605	4.4	(2,0,-2)
30.19	2.9605	4.4	(2,0,0)
30.59	2.9226	100.0	(2,1,-1)
31.88	2.8069	63.9	(1,2,-2)
31.92	2.8036	58.0	(0,2,-2)
32.05	2.7928	65.9	(1,0,-3)
32.05	2.7928	65.9	(1,0,2)
32.19	2.7812	59.2	(2,1,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.57790

eV/atom

Energy/atom

-34.75826

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.7583

eV/atom

Volume/atom

25.55

Å³

c/a Ratio

1.3187

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Dy · 0.643

Element Family

Lanthanide

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4414

smaller = more stable mixing

VEC

9.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295830

Reference Citation

The crystal structure and related material properties of Dy9Tm(IrRu)2 were obtained from the Materials Project database (MP-ID: mp-3295830, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Dy9Tm(IrRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40579469
_cell_length_b   7.19745914
_cell_length_c   8.44731643
_cell_angle_alpha   96.48283685
_cell_angle_beta   112.28176698
_cell_angle_gamma   90.00000402
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy9Tm(IrRu)2
_chemical_formula_sum   'Dy9 Tm1 Ir2 Ru2'
_cell_volume   357.69315171
_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  0.79110897  0.08349416  0.81506828  1.0
  Dy  Dy1  1  0.97604069  0.41650584  0.18493172  1.0
  Dy  Dy2  1  0.21011458  0.91251621  0.18399684  1.0
  Dy  Dy3  1  0.02611874  0.58748379  0.81600316  1.0
  Dy  Dy4  1  0.21301725  0.18215271  0.56378784  1.0
  Dy  Dy5  1  0.64923042  0.31784729  0.43621216  1.0
  Dy  Dy6  1  0.78625955  0.81533217  0.43657095  1.0
  Dy  Dy7  1  0.34968859  0.68466783  0.56342905  1.0
  Dy  Dy8  1  0.42450789  0.25000000  0.00000000  1.0
  Tm  Tm9  1  0.57367897  0.75000000  1.00000000  1.0
  Ir  Ir10  1  0.60724988  0.42758154  0.78161652  1.0
  Ir  Ir11  1  0.82563035  0.07241846  0.21838348  1.0
  Ru  Ru12  1  0.39329737  0.57260418  0.21924261  1.0
  Ru  Ru13  1  0.17405477  0.92739582  0.78075739  1.0

Get direct link