Y3Tm7(Al2Ru3)2

High-Entropy Materials HEA

MP-ID: mp-3292245 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Y3Tm7(Al2Ru3)2

MP-ID

mp-3292245

Elements

Sites

Density

8.3514

g/cm³

Volume

430.20

Å³

Cell a

8.2345

Cell b

8.2345

Cell c

8.2345

α Angle

109.45

β Angle

109.45

γ Angle

109.45

Space Group

Point Group

Crystal System

Trigonal

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
13.16	6.7283	53.9	(1,0,0)
13.17	6.7225	6.8	(1,0,-1)
18.66	4.7556	18.1	(1,1,-1)
22.89	3.8857	4.5	(1,1,0)
22.91	3.8824	6.8	(2,0,-1)
22.91	3.8812	1.8	(2,-1,-1)
26.50	3.3642	18.6	(2,0,0)
26.52	3.3612	13.0	(2,0,-2)
26.52	3.3612	6.5	(2,-2,0)
29.70	3.0085	86.7	(2,1,-1)
29.71	3.0069	14.9	(2,1,-2)
29.71	3.0069	38.3	(2,-1,-2)
32.58	2.7480	14.2	(1,1,1)
32.62	2.7448	41.6	(3,-1,-1)
32.62	2.7448	20.8	(1,-3,1)
35.28	2.5437	93.0	(2,1,0)
35.31	2.5421	45.7	(3,0,-1)
35.31	2.5421	22.9	(1,-3,0)
35.32	2.5412	62.8	(3,0,-2)
35.32	2.5412	19.9	(2,-3,0)
35.32	2.5409	100.0	(3,-1,-2)
37.84	2.3778	1.3	(2,2,-2)
40.21	2.2428	6.6	(3,0,0)
40.21	2.2428	3.3	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.55876

eV/atom

Energy/atom

-24.87195

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.8720

eV/atom

Volume/atom

21.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0421

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.350

Element Family

Lanthanide

Solute Fraction

0.650

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3351

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0999

J/mol·K

Ω Parameter

1.4026

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.585%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4154

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.838

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9631

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292245

Reference Citation

The crystal structure and related material properties of Y3Tm7(Al2Ru3)2 were obtained from the Materials Project database (MP-ID: mp-3292245, 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_Y3Tm7(Al2Ru3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23451738
_cell_length_b   8.23451628
_cell_length_c   8.23451756
_cell_angle_alpha   109.44787617
_cell_angle_beta   109.44787922
_cell_angle_gamma   109.44787129
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Tm7(Al2Ru3)2
_chemical_formula_sum   'Y3 Tm7 Al4 Ru6'
_cell_volume   430.19694166
_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  0.25011794  0.18173362  0.93032063  1.0
  Y  Y1  1  0.93032063  0.25011794  0.18173362  1.0
  Y  Y2  1  0.18173362  0.93032063  0.25011794  1.0
  Tm  Tm3  1  0.78667972  0.78667972  0.78667972  1.0
  Tm  Tm4  1  0.32119756  0.57152542  0.75029351  1.0
  Tm  Tm5  1  0.75029351  0.32119756  0.57152542  1.0
  Tm  Tm6  1  0.57152542  0.75029351  0.32119756  1.0
  Tm  Tm7  1  0.71124671  0.50019130  0.99997524  1.0
  Tm  Tm8  1  0.99997524  0.71124671  0.50019130  1.0
  Tm  Tm9  1  0.50019130  0.99997524  0.71124671  1.0
  Al  Al10  1  0.41677210  0.41677210  0.41677210  1.0
  Al  Al11  1  0.08565572  0.49883809  0.99865565  1.0
  Al  Al12  1  0.99865565  0.08565572  0.49883809  1.0
  Al  Al13  1  0.49883809  0.99865565  0.08565572  1.0
  Ru  Ru14  1  0.87342353  0.12526539  0.74640399  1.0
  Ru  Ru15  1  0.74640399  0.87342353  0.12526539  1.0
  Ru  Ru16  1  0.12526539  0.74640399  0.87342353  1.0
  Ru  Ru17  1  0.25327547  0.62463733  0.37379406  1.0
  Ru  Ru18  1  0.37379406  0.25327547  0.62463733  1.0
  Ru  Ru19  1  0.62463733  0.37379406  0.25327547  1.0

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