Tb3Dy3(SiIr)4

High-Entropy Materials HEA

MP-ID: mp-3294455 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Tb3Dy3(SiIr)4

MP-ID

mp-3294455

Elements

Sites

Density

10.9870

g/cm³

Volume

278.92

Å³

Cell a

5.5818

Cell b

5.5818

Cell c

13.1983

α Angle

89.96

β Angle

90.04

γ Angle

137.29

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
13.42	6.5991	3.2	(0,0,2)
17.06	5.1986	1.5	(1,-1,0)
18.34	4.8383	2.3	(1,-1,-1)
18.35	4.8355	2.2	(1,-1,1)
21.75	4.0853	4.6	(1,-1,-2)
21.77	4.0820	4.5	(1,-1,2)
23.50	3.7861	18.4	(1,0,0)
26.53	3.3597	5.2	(1,-1,-3)
26.55	3.3569	5.3	(1,-1,3)
27.02	3.2996	11.0	(0,0,4)
27.15	3.2844	1.7	(1,0,-2)
27.16	3.2836	1.7	(1,0,2)
31.16	2.8702	63.7	(1,0,-3)
31.17	2.8693	63.3	(1,0,3)
32.12	2.7869	28.5	(1,-1,-4)
32.14	2.7847	28.2	(1,-1,4)
33.99	2.6374	100.0	(2,-1,0)
34.51	2.5993	42.4	(2,-2,0)
34.68	2.5866	6.4	(2,-1,-1)
34.69	2.5859	6.2	(2,-1,1)
35.18	2.5507	1.1	(2,-2,-1)
35.20	2.5499	1.1	(2,-2,1)
36.10	2.4879	25.9	(1,0,-4)
36.11	2.4871	26.5	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.10145

eV/atom

Energy/atom

-32.11268

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.1127

eV/atom

Volume/atom

19.92

Å³

c/a Ratio

2.3645

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.286

Element Family

Metalloid-Nonmetal

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3761

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.4405

J/mol·K

Ω Parameter

7.6437

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.010%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4565

smaller = more stable mixing

VEC

7.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.954

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9926

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfllv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294455

Reference Citation

The crystal structure and related material properties of Tb3Dy3(SiIr)4 were obtained from the Materials Project database (MP-ID: mp-3294455, 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_Tb3Dy3(SiIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58179799
_cell_length_b   5.58179795
_cell_length_c   13.19826827
_cell_angle_alpha   89.95515695
_cell_angle_beta   90.04484268
_cell_angle_gamma   137.28961820
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Dy3(SiIr)4
_chemical_formula_sum   'Tb3 Dy3 Si4 Ir4'
_cell_volume   278.92166336
_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
  Tb  Tb0  1  0.77525893  0.22474107  0.60479505  1.0
  Tb  Tb1  1  0.22434045  0.77565955  0.39492417  1.0
  Tb  Tb2  1  0.77590282  0.22409718  0.89539877  1.0
  Dy  Dy3  1  0.51455872  0.48544128  0.24959086  1.0
  Dy  Dy4  1  0.48562636  0.51437364  0.75021154  1.0
  Dy  Dy5  1  0.22475726  0.77524274  0.10496403  1.0
  Si  Si6  1  0.06248922  0.93751078  0.58913231  1.0
  Si  Si7  1  0.06352504  0.93647496  0.91135239  1.0
  Si  Si8  1  0.93691817  0.06308183  0.41048110  1.0
  Si  Si9  1  0.93744518  0.06255482  0.08948763  1.0
  Ir  Ir10  1  0.81026700  0.18973300  0.24955200  1.0
  Ir  Ir11  1  0.18916869  0.81083131  0.74997813  1.0
  Ir  Ir12  1  0.50007922  0.49992078  0.00034881  1.0
  Ir  Ir13  1  0.49966092  0.50033908  0.49978322  1.0

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