Tm4Al18(NiRu)3

High-Entropy Materials HEA

MP-ID: mp-3292292 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Tm4Al18(NiRu)3

MP-ID

mp-3292292

Elements

Sites

Density

6.1161

g/cm³

Volume

445.45

Å³

Cell a

7.4383

Cell b

7.4383

Cell c

9.2883

α Angle

89.82

β Angle

89.82

γ Angle

119.91

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
9.52	9.2881	2.4	(0,0,0,1)
13.73	6.4476	5.5	(1,0,-1,0)
13.73	6.4476	5.5	(0,1,-1,0)
13.75	6.4388	68.2	(1,-1,0,0)
16.70	5.3100	49.8	(1,0,-1,1)
16.75	5.2916	1.3	(1,-1,0,1)
16.78	5.2831	18.1	(1,0,-1,-1)
16.78	5.2831	18.1	(0,1,-1,-1)
19.11	4.6440	2.7	(0,0,0,2)
23.55	3.7780	14.6	(1,0,-1,2)
23.62	3.7665	6.7	(1,-1,0,-2)
23.62	3.7665	6.7	(1,-1,0,2)
23.67	3.7587	6.9	(1,0,-1,-2)
23.67	3.7586	6.9	(0,1,-1,-2)
23.89	3.7242	1.2	(1,1,-2,0)
23.93	3.7191	2.1	(2,-1,-1,0)
23.93	3.7191	2.1	(1,-2,1,0)
25.72	3.4642	32.1	(1,1,-2,1)
25.78	3.4564	47.0	(2,-1,-1,1)
25.78	3.4563	47.0	(1,-2,1,-1)
25.83	3.4492	42.9	(1,1,-2,-1)
25.83	3.4489	34.7	(2,-1,-1,-1)
25.83	3.4489	34.7	(1,-2,1,1)
27.67	3.2238	1.6	(2,0,-2,0)

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Energy Properties

Formation Energy/atom

-0.68263

eV/atom

Energy/atom

-14.03551

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0355

eV/atom

Volume/atom

15.91

Å³

c/a Ratio

1.2487

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0406

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6520

J/mol·K

Ω Parameter

1.2584

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.564%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2520

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.105

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7507

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfigq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292292

Reference Citation

The crystal structure and related material properties of Tm4Al18(NiRu)3 were obtained from the Materials Project database (MP-ID: mp-3292292, 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_Tm4Al18(NiRu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43827131
_cell_length_b   7.43826560
_cell_length_c   9.28827140
_cell_angle_alpha   89.82020683
_cell_angle_beta   89.82024259
_cell_angle_gamma   119.90866347
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4Al18(NiRu)3
_chemical_formula_sum   'Tm4 Al18 Ni3 Ru3'
_cell_volume   445.45072756
_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
  Tm  Tm0  1  0.99651803  0.66836255  0.25069105  1.0
  Tm  Tm1  1  0.00764976  0.33494263  0.74953330  1.0
  Tm  Tm2  1  0.66505637  0.99235024  0.25046670  1.0
  Tm  Tm3  1  0.33163745  0.00348097  0.74930895  1.0
  Al  Al4  1  0.12018046  0.11942579  0.24893297  1.0
  Al  Al5  1  0.88057421  0.87981954  0.75106703  1.0
  Al  Al6  1  0.99517482  0.33229654  0.07312870  1.0
  Al  Al7  1  0.99795541  0.66679277  0.92714239  1.0
  Al  Al8  1  0.99943442  0.66674229  0.57350806  1.0
  Al  Al9  1  0.33325771  0.00056558  0.42649194  1.0
  Al  Al10  1  0.00081777  0.33153050  0.42612480  1.0
  Al  Al11  1  0.66846950  0.99918223  0.57387520  1.0
  Al  Al12  1  0.66770346  0.00482518  0.92687130  1.0
  Al  Al13  1  0.33320723  0.00204459  0.07285761  1.0
  Al  Al14  1  0.33213778  0.33124790  0.54425036  1.0
  Al  Al15  1  0.66875210  0.66786222  0.45574964  1.0
  Al  Al16  1  0.66816139  0.66967499  0.04434456  1.0
  Al  Al17  1  0.33032501  0.33183861  0.95565544  1.0
  Al  Al18  1  0.33771405  0.54688152  0.24912700  1.0
  Al  Al19  1  0.66344728  0.44982864  0.75277852  1.0
  Al  Al20  1  0.55017136  0.33655272  0.24722148  1.0
  Al  Al21  1  0.45311848  0.66228595  0.75087300  1.0
  Ni  Ni22  1  0.67122410  0.32877490  0.00000000  1.0
  Ni  Ni23  1  0.99949272  0.00050728  0.00000000  1.0
  Ni  Ni24  1  0.00043373  0.99956827  0.50000000  1.0
  Ru  Ru25  1  0.32647969  0.67352031  1.00000000  1.0
  Ru  Ru26  1  0.32808431  0.67191669  0.50000000  1.0
  Ru  Ru27  1  0.67282141  0.32717959  0.50000000  1.0

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