Tm8AgPb3Au8

High-Entropy Materials HEA

MP-ID: mp-3296398 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

Tm8AgPb3Au8

MP-ID

mp-3296398

Elements

Sites

Density

13.3852

g/cm³

Volume

453.64

Å³

Cell a

7.9191

Cell b

7.9191

Cell c

7.2336

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4

Point Group

-4

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
15.83	5.5997	5.3	(1,1,0)
24.61	3.6168	5.9	(0,0,2)
25.15	3.5415	1.4	(2,1,0)
29.40	3.0382	1.8	(1,1,2)
31.97	2.7998	9.6	(2,2,0)
33.56	2.6704	26.7	(2,0,2)
34.35	2.6111	2.2	(2,2,1)
35.48	2.5304	100.0	(2,1,2)
35.86	2.5043	53.8	(3,1,0)
38.02	2.3665	2.8	(3,1,1)
39.05	2.3067	2.9	(1,0,3)
40.74	2.2146	1.5	(1,1,3)
41.10	2.1964	10.1	(3,2,0)
43.98	2.0589	10.5	(3,1,2)
45.83	1.9798	5.6	(4,0,0)
47.33	1.9207	4.8	(4,1,0)
48.49	1.8773	9.8	(3,2,2)
48.79	1.8666	4.6	(3,3,0)
49.91	1.8271	1.2	(2,2,3)
50.47	1.8084	12.6	(0,0,4)
51.32	1.7803	1.1	(3,0,3)
51.62	1.7708	4.4	(4,2,0)
54.06	1.6963	8.2	(4,1,2)
55.39	1.6587	4.6	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.85675

eV/atom

Energy/atom

-44.64972

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.6497

eV/atom

Volume/atom

22.68

Å³

c/a Ratio

0.9134

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

Tm · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1674

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7057

J/mol·K

Ω Parameter

6.2839

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.576%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5973

smaller = more stable mixing

VEC

10.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.184

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoio

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296398

Reference Citation

The crystal structure and related material properties of Tm8AgPb3Au8 were obtained from the Materials Project database (MP-ID: mp-3296398, 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_Tm8AgPb3Au8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91912802
_cell_length_b   7.91912802
_cell_length_c   7.23364133
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm8AgPb3Au8
_chemical_formula_sum   'Tm8 Ag1 Pb3 Au8'
_cell_volume   453.64037292
_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  0.68770352  0.32538117  0.49786295  1.0
  Tm  Tm1  1  0.31229648  0.67461883  0.49786295  1.0
  Tm  Tm2  1  0.17461883  0.18770352  0.00213705  1.0
  Tm  Tm3  1  0.82538117  0.81229648  0.00213705  1.0
  Tm  Tm4  1  0.84850351  0.83425335  0.49809875  1.0
  Tm  Tm5  1  0.15149649  0.16574665  0.49809875  1.0
  Tm  Tm6  1  0.33425335  0.65149649  0.00190125  1.0
  Tm  Tm7  1  0.66574665  0.34850351  0.00190125  1.0
  Ag  Ag8  1  0.00000000  0.50000000  0.25000000  1.0
  Pb  Pb9  1  0.50000000  0.00000000  0.25000000  1.0
  Pb  Pb10  1  0.00000000  0.50000000  0.75000000  1.0
  Pb  Pb11  1  0.50000000  0.00000000  0.75000000  1.0
  Au  Au12  1  0.87603338  0.13175993  0.22730828  1.0
  Au  Au13  1  0.12396662  0.86824007  0.22730828  1.0
  Au  Au14  1  0.37722903  0.37067379  0.72599090  1.0
  Au  Au15  1  0.62277097  0.62932621  0.72599090  1.0
  Au  Au16  1  0.12932621  0.87722903  0.77400910  1.0
  Au  Au17  1  0.87067379  0.12277097  0.77400910  1.0
  Au  Au18  1  0.63175993  0.62396662  0.27269172  1.0
  Au  Au19  1  0.36824007  0.37603338  0.27269172  1.0

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