Tm4AlGa5Ru2

High-Entropy Materials HEA

MP-ID: mp-3247810 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tm4AlGa5Ru2

MP-ID

mp-3247810

Elements

Sites

Density

9.6499

g/cm³

Volume

215.70

Å³

Cell a

5.3895

Cell b

5.3548

Cell c

8.6490

α Angle

90.00

β Angle

90.00

γ Angle

120.21

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.23	8.6490	2.1	(0,0,1)
19.06	4.6573	1.3	(1,-1,0)
19.06	4.6573	1.3	(1,0,0)
20.54	4.3245	22.1	(0,0,2)
21.67	4.1006	7.6	(1,-1,1)
28.16	3.1690	4.9	(1,-1,2)
28.25	3.1595	4.7	(0,1,2)
33.25	2.6948	27.1	(2,-1,0)
33.47	2.6773	68.6	(1,-2,0)
36.66	2.4513	29.3	(1,-1,3)
36.66	2.4513	29.3	(1,0,3)
36.73	2.4469	38.1	(0,1,3)
38.67	2.3287	4.0	(2,-2,0)
38.67	2.3287	4.0	(2,0,0)
38.93	2.3137	4.5	(0,2,0)
39.40	2.2871	62.7	(2,-1,2)
39.59	2.2764	100.0	(1,-2,2)
40.10	2.2486	19.9	(2,-2,1)
40.10	2.2486	19.9	(2,0,1)
40.35	2.2351	18.6	(0,2,1)
41.78	2.1623	17.7	(0,0,4)
44.17	2.0503	2.0	(2,-2,2)
44.41	2.0400	1.3	(0,2,2)
46.29	1.9612	1.6	(1,-1,4)

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Energy Properties

Formation Energy/atom

-0.73517

eV/atom

Energy/atom

-22.00844

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0084

eV/atom

Volume/atom

17.97

Å³

c/a Ratio

1.6048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Ga · 0.417

Element Family

PostTransition-Noble

Solute Fraction

0.583

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2818

J/mol·K

Ω Parameter

10.6994

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3378

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.196

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahculu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247810

Reference Citation

The crystal structure and related material properties of Tm4AlGa5Ru2 were obtained from the Materials Project database (MP-ID: mp-3247810, 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_Tm4AlGa5Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38949328
_cell_length_b   5.35479339
_cell_length_c   8.64898933
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.21460635
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4AlGa5Ru2
_chemical_formula_sum   'Tm4 Al1 Ga5 Ru2'
_cell_volume   215.69665448
_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  0.66759513  0.33519226  0.05203818  1.0
  Tm  Tm1  1  0.66759513  0.33519226  0.44796182  1.0
  Tm  Tm2  1  0.33387299  0.66774698  0.55397239  1.0
  Tm  Tm3  1  0.33387299  0.66774698  0.94602661  1.0
  Al  Al4  1  0.15973842  0.31947484  0.25000000  1.0
  Ga  Ga5  1  0.16218339  0.82811291  0.25000000  1.0
  Ga  Ga6  1  0.66592953  0.82811291  0.25000000  1.0
  Ga  Ga7  1  0.33149222  0.16595119  0.75000000  1.0
  Ga  Ga8  1  0.83445697  0.16595119  0.75000000  1.0
  Ga  Ga9  1  0.83547367  0.67094834  0.75000000  1.0
  Ru  Ru10  1  0.00389279  0.00778657  0.00002840  1.0
  Ru  Ru11  1  0.00389279  0.00778657  0.49997060  1.0

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