TmUAlZn16

High-Entropy Materials HEA

MP-ID: mp-3292191 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

TmUAlZn16

MP-ID

mp-3292191

Elements

Sites

Density

8.2960

g/cm³

Volume

296.34

Å³

Cell a

6.7187

Cell b

6.7187

Cell c

6.7187

α Angle

82.62

β Angle

82.62

γ Angle

82.62

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
13.38	6.6197	15.3	(1,0,0)
17.84	4.9725	2.6	(1,1,0)
17.84	4.9725	5.1	(1,0,1)
20.02	4.4351	2.6	(1,0,-1)
20.42	4.3490	4.5	(1,1,1)
24.15	3.6846	12.7	(1,1,-1)
26.94	3.3098	5.8	(2,0,0)
26.94	3.3098	2.9	(0,2,0)
28.75	3.1052	49.7	(2,1,0)
28.75	3.1052	9.9	(0,2,1)
29.76	3.0023	7.4	(2,1,1)
31.57	2.8341	6.1	(2,0,-1)
31.57	2.8341	3.0	(1,-2,0)
33.79	2.6526	15.8	(2,1,-1)
33.79	2.6526	3.2	(1,-2,-1)
35.04	2.5606	17.9	(1,1,-2)
35.04	2.5606	35.8	(2,-1,-1)
36.13	2.4862	19.0	(2,2,0)
36.13	2.4862	9.5	(0,2,2)
36.36	2.4708	2.9	(2,2,1)
36.36	2.4708	1.5	(1,2,2)
40.69	2.2176	25.3	(2,0,-2)
40.69	2.2176	50.5	(2,-2,0)
40.90	2.2066	50.0	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.15331

eV/atom

Energy/atom

-14.06725

eV/atom

Energy above Hull

0.0458

eV/atom

Uncorrected Energy

-14.0673

eV/atom

Volume/atom

15.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2409

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.842

Element Family

3d-TM

Solute Fraction

0.158

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6096

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.0684

J/mol·K

Ω Parameter

22.9316

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.065%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1046

smaller = more stable mixing

VEC

11.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.177

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4398

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfict

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292191

Reference Citation

The crystal structure and related material properties of TmUAlZn16 were obtained from the Materials Project database (MP-ID: mp-3292191, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TmUAlZn16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71868076
_cell_length_b   6.71867924
_cell_length_c   6.71868011
_cell_angle_alpha   82.61721391
_cell_angle_beta   82.61721846
_cell_angle_gamma   82.61720463
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmUAlZn16
_chemical_formula_sum   'Tm1 U1 Al1 Zn16'
_cell_volume   296.33794321
_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  0.33400694  0.33400694  0.33400694  1.0
  U  U1  1  0.66504617  0.66504617  0.66504617  1.0
  Al  Al2  1  0.09770866  0.09770866  0.09770866  1.0
  Zn  Zn3  1  0.35123565  0.83799026  0.35123565  1.0
  Zn  Zn4  1  0.35123565  0.35123565  0.83799026  1.0
  Zn  Zn5  1  0.83799026  0.35123565  0.35123565  1.0
  Zn  Zn6  1  0.64903650  0.16313745  0.64903650  1.0
  Zn  Zn7  1  0.64903650  0.64903650  0.16313745  1.0
  Zn  Zn8  1  0.16313745  0.64903650  0.64903650  1.0
  Zn  Zn9  1  0.29838593  0.70089368  0.00136811  1.0
  Zn  Zn10  1  0.00136811  0.29838593  0.70089368  1.0
  Zn  Zn11  1  0.70089368  0.00136811  0.29838593  1.0
  Zn  Zn12  1  0.00136811  0.70089368  0.29838593  1.0
  Zn  Zn13  1  0.29838593  0.00136811  0.70089368  1.0
  Zn  Zn14  1  0.70089368  0.29838593  0.00136811  1.0
  Zn  Zn15  1  0.99847678  0.99847678  0.50271848  1.0
  Zn  Zn16  1  0.50271848  0.99847678  0.99847678  1.0
  Zn  Zn17  1  0.99847678  0.50271848  0.99847678  1.0
  Zn  Zn18  1  0.90060373  0.90060373  0.90060373  1.0

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