Tm2Zn14Ni3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294742 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Tm2Zn14Ni3

MP-ID

mp-3294742

Elements

Sites

Density

8.5977

g/cm³

Volume

276.12

Å³

Cell a

6.5599

Cell b

6.5599

Cell c

6.5599

α Angle

82.80

β Angle

97.20

γ Angle

97.20

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.29	4.8516	4.0	(0,1,1)
18.29	4.8516	4.0	(1,0,-1)
18.29	4.8515	4.0	(1,-1,0)
20.47	4.3381	2.1	(1,1,0)
20.47	4.3380	4.1	(1,0,1)
20.97	4.2357	4.2	(1,-1,-1)
24.71	3.6027	3.3	(1,1,1)
24.71	3.6027	3.3	(1,1,-1)
24.71	3.6027	3.3	(1,-1,1)
27.58	3.2338	5.8	(0,2,0)
27.58	3.2338	5.8	(2,0,0)
27.58	3.2338	5.8	(0,0,2)
29.47	3.0306	14.9	(0,2,1)
29.47	3.0306	14.9	(2,0,-1)
29.47	3.0306	14.8	(0,1,2)
29.47	3.0306	14.8	(1,0,-2)
29.47	3.0306	14.9	(1,-2,0)
29.47	3.0306	14.9	(2,-1,0)
30.55	2.9260	6.7	(1,-1,-2)
30.55	2.9260	6.7	(1,-2,-1)
30.55	2.9260	6.7	(2,-1,-1)
32.30	2.7716	3.0	(1,2,0)
32.30	2.7716	3.0	(2,1,0)
32.30	2.7715	3.0	(0,2,-1)

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Energy Properties

Formation Energy/atom

-0.32994

eV/atom

Energy/atom

-12.48445

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.4845

eV/atom

Volume/atom

14.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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

Zn · 0.737

Element Family

3d-TM

Solute Fraction

0.263

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7534

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2641

J/mol·K

Ω Parameter

1.4576

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.954%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1659

smaller = more stable mixing

VEC

11.789

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6858

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.795

Family

Zn-based Alloy

Matrix Element

Zn · 0.737

Related Tasks

Related computation task IDs (1)

aaahflww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294742

Reference Citation

The crystal structure and related material properties of Tm2Zn14Ni3 were obtained from the Materials Project database (MP-ID: mp-3294742, 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_Tm2Zn14Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55991851
_cell_length_b   6.55992794
_cell_length_c   6.55991455
_cell_angle_alpha   82.79739577
_cell_angle_beta   97.20251843
_cell_angle_gamma   97.20185978
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Zn14Ni3
_chemical_formula_sum   'Tm2 Zn14 Ni3'
_cell_volume   276.12330126
_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  0.66424304  0.33576041  0.33575341  1.0
  Tm  Tm1  1  0.33575686  0.66423939  0.66424636  1.0
  Zn  Zn2  1  0.29360606  0.29365100  0.00000084  1.0
  Zn  Zn3  1  0.70639388  0.70634838  0.99999876  1.0
  Zn  Zn4  1  0.89572537  0.10431371  0.10438548  1.0
  Zn  Zn5  1  0.34746605  0.65249358  0.14711116  1.0
  Zn  Zn6  1  0.00000667  0.70638112  0.29369371  1.0
  Zn  Zn7  1  0.29359418  0.99999406  0.29371147  1.0
  Zn  Zn8  1  0.65256901  0.85292987  0.34754187  1.0
  Zn  Zn9  1  0.14704659  0.34745551  0.34752471  1.0
  Zn  Zn10  1  0.85295367  0.65254402  0.65247466  1.0
  Zn  Zn11  1  0.34743057  0.14706983  0.65245843  1.0
  Zn  Zn12  1  0.99999334  0.29361899  0.70630571  1.0
  Zn  Zn13  1  0.70640561  0.00000566  0.70628836  1.0
  Zn  Zn14  1  0.65253420  0.34750587  0.85288879  1.0
  Zn  Zn15  1  0.10427414  0.89568552  0.89561459  1.0
  Ni  Ni16  1  0.49999982  0.99999968  0.99999963  1.0
  Ni  Ni17  1  0.00000007  0.49999999  0.00000021  1.0
  Ni  Ni18  1  0.99999987  0.00000042  0.49999985  1.0

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