Tm5ZnIn3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294665 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tm5ZnIn3

MP-ID

mp-3294665

Elements

Sites

Density

9.0023

g/cm³

Volume

462.82

Å³

Cell a

8.9782

Cell b

8.9782

Cell c

6.6298

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.88	3.8877	2.6	(2,0,-2,0)
23.94	3.7172	3.9	(2,-1,-1,1)
26.90	3.3149	10.0	(0,0,0,2)
29.29	3.0494	6.7	(1,0,-1,2)
30.42	2.9388	11.4	(3,-1,-2,0)
33.35	2.6867	61.0	(3,-1,-2,1)
33.61	2.6667	100.0	(2,-1,-1,2)
34.61	2.5918	68.6	(3,0,-3,0)
40.18	2.2445	1.1	(4,-2,-2,0)
44.16	2.0507	11.2	(4,-1,-3,1)
46.73	1.9438	1.6	(4,0,-4,0)
49.01	1.8586	26.1	(4,-2,-2,2)
50.49	1.8077	1.7	(4,-1,-3,2)
51.76	1.7663	17.5	(3,-1,-2,3)
53.17	1.7225	12.7	(5,-2,-3,1)
54.05	1.6967	5.4	(5,-1,-4,0)
54.74	1.6768	3.0	(0,4,-4,2)
54.74	1.6768	6.0	(4,0,-4,2)
55.44	1.6575	10.6	(0,0,0,4)
59.93	1.5434	4.4	(4,-1,-3,3)
61.38	1.5104	12.7	(5,-1,-4,2)
62.02	1.4964	3.3	(6,-3,-3,0)
63.29	1.4694	3.9	(6,-2,-4,0)
63.76	1.4597	2.2	(6,-3,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.52314

eV/atom

Energy/atom

-28.55110

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5511

eV/atom

Volume/atom

25.71

Å³

c/a Ratio

0.7384

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0153

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

7.6109

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.443%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2500

smaller = more stable mixing

VEC

9.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.259

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.556

Related Tasks

Related computation task IDs (1)

aaahfltx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294665

Reference Citation

The crystal structure and related material properties of Tm5ZnIn3 were obtained from the Materials Project database (MP-ID: mp-3294665, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tm5ZnIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97817719
_cell_length_b   8.97817762
_cell_length_c   6.62983945
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999841
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5ZnIn3
_chemical_formula_sum   'Tm10 Zn2 In6'
_cell_volume   462.81775970
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.50000000  1.0
  Tm  Tm1  1  0.66666700  0.33333300  0.50000000  1.0
  Tm  Tm2  1  0.66666700  0.33333300  0.00000000  1.0
  Tm  Tm3  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm4  1  0.26833134  0.00000000  0.75000000  1.0
  Tm  Tm5  1  0.73166866  0.00000000  0.25000000  1.0
  Tm  Tm6  1  0.00000000  0.26833134  0.75000000  1.0
  Tm  Tm7  1  1.00000000  0.73166866  0.25000000  1.0
  Tm  Tm8  1  0.73166866  0.73166866  0.75000000  1.0
  Tm  Tm9  1  0.26833134  0.26833134  0.25000000  1.0
  Zn  Zn10  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn11  1  0.00000000  0.00000000  0.00000000  1.0
  In  In12  1  0.61540102  0.00000000  0.75000000  1.0
  In  In13  1  0.38459898  0.00000000  0.25000000  1.0
  In  In14  1  0.00000000  0.61540102  0.75000000  1.0
  In  In15  1  1.00000000  0.38459898  0.25000000  1.0
  In  In16  1  0.38459898  0.38459898  0.75000000  1.0
  In  In17  1  0.61540102  0.61540102  0.25000000  1.0

Get direct link