Y19Tm(Al3Ru)2

High-Entropy Materials HEA

MP-ID: mp-3296851 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Y19Tm(Al3Ru)2

MP-ID

mp-3296851

Elements

Sites

Density

4.8136

g/cm³

Volume

766.57

Å³

Cell a

9.5925

Cell b

9.5925

Cell c

9.6198

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

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
10.65	8.3073	1.7	(1,0,-1,0)
14.09	6.2874	15.4	(1,0,-1,1)
18.50	4.7962	5.8	(2,-1,-1,0)
21.35	4.1625	22.4	(1,0,-1,2)
28.39	3.1437	9.7	(2,0,-2,2)
28.43	3.1399	27.3	(3,-1,-2,0)
29.87	2.9915	17.0	(1,0,-1,3)
29.94	2.9849	19.8	(3,-1,-2,1)
32.33	2.7691	4.1	(3,0,-3,0)
33.68	2.6611	41.0	(3,0,-3,1)
34.10	2.6292	100.0	(3,-1,-2,2)
35.36	2.5382	33.6	(2,0,-2,3)
37.39	2.4049	9.6	(0,0,0,4)
37.50	2.3981	20.5	(4,-2,-2,0)
40.20	2.2434	12.3	(3,-1,-2,3)
40.25	2.2407	1.2	(4,-1,-3,1)
42.03	2.1498	3.9	(2,-1,-1,4)
43.17	2.0958	1.3	(3,0,-3,3)
43.48	2.0813	6.5	(2,0,-2,4)
43.58	2.0768	1.7	(4,0,-4,0)
47.70	1.9067	3.5	(4,0,-4,2)
47.72	1.9058	3.2	(5,-2,-3,0)
48.57	1.8743	4.1	(1,0,-1,5)
48.66	1.8711	4.0	(4,-1,-3,3)

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Energy Properties

Formation Energy/atom

-0.31442

eV/atom

Energy/atom

-18.61160

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6116

eV/atom

Volume/atom

27.38

Å³

c/a Ratio

1.0029

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2415

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.679

Element Family

4d-TM

Solute Fraction

0.321

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9007

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4887

J/mol·K

Ω Parameter

0.3988

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.536%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2780

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.398

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6497

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfozz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296851

Reference Citation

The crystal structure and related material properties of Y19Tm(Al3Ru)2 were obtained from the Materials Project database (MP-ID: mp-3296851, 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_Y19Tm(Al3Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59245647
_cell_length_b   9.59245614
_cell_length_c   9.61976063
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999765
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y19Tm(Al3Ru)2
_chemical_formula_sum   'Y19 Tm1 Al6 Ru2'
_cell_volume   766.57485029
_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
  Y  Y0  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.20742895  0.79257105  0.43980494  1.0
  Y  Y2  1  0.20742895  0.41485990  0.43980494  1.0
  Y  Y3  1  0.58514010  0.79257105  0.43980494  1.0
  Y  Y4  1  0.79257105  0.20742895  0.56019506  1.0
  Y  Y5  1  0.79257105  0.58514010  0.56019506  1.0
  Y  Y6  1  0.41485990  0.20742895  0.56019506  1.0
  Y  Y7  1  0.79196603  0.20803397  0.93952351  1.0
  Y  Y8  1  0.79196603  0.58393207  0.93952351  1.0
  Y  Y9  1  0.41606793  0.20803397  0.93952351  1.0
  Y  Y10  1  0.20803397  0.79196603  0.06047649  1.0
  Y  Y11  1  0.20803397  0.41606793  0.06047649  1.0
  Y  Y12  1  0.58393207  0.79196603  0.06047649  1.0
  Y  Y13  1  0.54042863  0.45957137  0.24999547  1.0
  Y  Y14  1  0.54042863  0.08085727  0.24999547  1.0
  Y  Y15  1  0.91914273  0.45957137  0.24999547  1.0
  Y  Y16  1  0.45957137  0.54042863  0.75000453  1.0
  Y  Y17  1  0.45957137  0.91914273  0.75000453  1.0
  Y  Y18  1  0.08085727  0.54042863  0.75000453  1.0
  Tm  Tm19  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al20  1  0.88884367  0.11115633  0.25171542  1.0
  Al  Al21  1  0.88884367  0.77768934  0.25171542  1.0
  Al  Al22  1  0.22231066  0.11115633  0.25171542  1.0
  Al  Al23  1  0.11115633  0.88884367  0.74828458  1.0
  Al  Al24  1  0.11115633  0.22231066  0.74828458  1.0
  Al  Al25  1  0.77768934  0.88884367  0.74828458  1.0
  Ru  Ru26  1  0.33333300  0.66666700  0.25012763  1.0
  Ru  Ru27  1  0.66666700  0.33333300  0.74987237  1.0

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