Tm4MgIrAu2

High-Entropy Materials HEA

MP-ID: mp-3296320 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

Tm4MgIrAu2

MP-ID

mp-3296320

Elements

Sites

Density

11.7129

g/cm³

Volume

729.37

Å³

Cell a

10.9310

Cell b

10.9310

Cell c

6.1042

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

Point Group

4/mmm

Crystal System

Tetragonal

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
11.45	7.7294	50.0	(1,1,0)
23.31	3.8157	25.8	(2,1,1)
25.77	3.4567	11.8	(3,1,0)
29.26	3.0521	16.7	(0,0,2)
29.70	3.0079	44.9	(3,1,1)
30.41	2.9397	10.2	(1,0,2)
31.51	2.8388	3.2	(1,1,2)
32.77	2.7328	1.1	(4,0,0)
32.99	2.7153	65.8	(3,2,1)
33.63	2.6648	11.3	(2,0,2)
34.65	2.5889	57.8	(2,1,2)
34.82	2.5765	4.5	(3,3,0)
36.77	2.4443	48.4	(4,2,0)
36.97	2.4317	100.0	(4,1,1)
38.48	2.3397	26.7	(3,0,2)
39.38	2.2879	7.2	(3,1,2)
39.72	2.2691	18.5	(4,2,1)
42.01	2.1509	22.6	(3,2,2)
42.15	2.1438	14.0	(5,1,0)
43.99	2.0582	4.2	(5,0,1)
44.50	2.0359	13.7	(4,0,2)
44.81	2.0226	1.4	(5,1,1)
45.31	2.0015	1.9	(4,1,2)
46.10	1.9688	13.8	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.88637

eV/atom

Energy/atom

-38.15922

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.1592

eV/atom

Volume/atom

22.79

Å³

c/a Ratio

0.5584

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1584

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.3633

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.817%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5726

smaller = more stable mixing

VEC

10.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.584

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfofo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296320

Reference Citation

The crystal structure and related material properties of Tm4MgIrAu2 were obtained from the Materials Project database (MP-ID: mp-3296320, 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_Tm4MgIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.93103005
_cell_length_b   10.93103005
_cell_length_c   6.10419880
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4MgIrAu2
_chemical_formula_sum   'Tm16 Mg4 Ir4 Au8'
_cell_volume   729.37495349
_cell_formula_units_Z   4
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  0.29391920  0.08271386  0.35858445  1.0
  Tm  Tm1  1  0.29391920  0.91728614  0.85858445  1.0
  Tm  Tm2  1  0.70608080  0.08271386  0.85858445  1.0
  Tm  Tm3  1  0.70608080  0.91728614  0.35858445  1.0
  Tm  Tm4  1  0.58271386  0.79391920  0.85858445  1.0
  Tm  Tm5  1  0.58271386  0.20608080  0.35858445  1.0
  Tm  Tm6  1  0.41728614  0.79391920  0.35858445  1.0
  Tm  Tm7  1  0.41728614  0.20608080  0.85858445  1.0
  Tm  Tm8  1  0.20608080  0.41728614  0.64141555  1.0
  Tm  Tm9  1  0.20608080  0.58271386  0.14141555  1.0
  Tm  Tm10  1  0.79391920  0.41728614  0.14141555  1.0
  Tm  Tm11  1  0.79391920  0.58271386  0.64141555  1.0
  Tm  Tm12  1  0.91728614  0.70608080  0.14141555  1.0
  Tm  Tm13  1  0.91728614  0.29391920  0.64141555  1.0
  Tm  Tm14  1  0.08271386  0.70608080  0.64141555  1.0
  Tm  Tm15  1  0.08271386  0.29391920  0.14141555  1.0
  Mg  Mg16  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg17  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg18  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.50000000  0.00000000  0.10723800  1.0
  Ir  Ir21  1  0.50000000  0.00000000  0.60723800  1.0
  Ir  Ir22  1  0.00000000  0.50000000  0.89276200  1.0
  Ir  Ir23  1  0.00000000  0.50000000  0.39276200  1.0
  Au  Au24  1  0.84670258  0.15329742  0.25000000  1.0
  Au  Au25  1  0.84670258  0.84670258  0.75000000  1.0
  Au  Au26  1  0.15329742  0.15329742  0.75000000  1.0
  Au  Au27  1  0.15329742  0.84670258  0.25000000  1.0
  Au  Au28  1  0.65329742  0.34670258  0.75000000  1.0
  Au  Au29  1  0.65329742  0.65329742  0.25000000  1.0
  Au  Au30  1  0.34670258  0.34670258  0.25000000  1.0
  Au  Au31  1  0.34670258  0.65329742  0.75000000  1.0

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