Tm2NiSn6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079270 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Tm2NiSn6

MP-ID

mp-1079270

Elements

Sites

Density

8.6826

g/cm³

Volume

212.06

Å³

Cell a

11.4810

Cell b

11.4810

Cell c

4.3586

α Angle

90.00

β Angle

90.00

γ Angle

158.34

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
7.84	11.2765	1.2	(1,-1,0)
23.78	3.7421	9.3	(2,-1,0)
25.84	3.4484	10.5	(2,-2,1)
29.40	3.0384	5.8	(1,0,1)
31.43	2.8465	4.8	(3,-3,1)
31.51	2.8392	61.0	(2,-1,1)
31.74	2.8191	32.0	(4,-4,0)
34.75	2.5815	2.4	(4,-3,0)
35.40	2.5359	100.0	(3,-2,1)
38.01	2.3671	2.6	(4,-4,1)
40.62	2.2212	11.6	(4,-3,1)
41.43	2.1793	29.3	(0,0,2)
41.68	2.1669	10.5	(5,-4,0)
41.88	2.1573	28.4	(1,1,0)
45.27	2.0030	2.3	(5,-5,1)
46.82	1.9404	4.6	(5,-4,1)
48.33	1.8832	2.7	(2,-1,2)
48.43	1.8794	1.5	(6,-6,0)
49.20	1.8518	2.2	(6,-5,0)
49.86	1.8289	3.5	(3,-1,1)
53.06	1.7258	3.7	(6,-6,1)
53.12	1.7242	15.5	(4,-4,2)
53.28	1.7193	2.2	(4,-2,1)
53.48	1.7132	15.2	(5,-3,0)

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Energy Properties

Formation Energy/atom

-0.41641

eV/atom

Energy/atom

-4.72780

eV/atom

Energy above Hull

0.0013

eV/atom

Uncorrected Energy

-26.0758

eV/atom

Volume/atom

23.56

Å³

c/a Ratio

0.3796

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

1.2340

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2926

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.743

Family

Sn-rich Multi-Component

Matrix Element

Sn · 0.667

Related Tasks

Related computation task IDs (5)

aaadneuo aaadtaie aaaemhyg aaaeubib aaafskjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079270

Reference Citation

The crystal structure and related material properties of Tm2NiSn6 were obtained from the Materials Project database (MP-ID: mp-1079270, 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_Tm2NiSn6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.48096017
_cell_length_b   11.48096017
_cell_length_c   4.35857991
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   158.33893749
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2NiSn6
_chemical_formula_sum   'Tm2 Ni1 Sn6'
_cell_volume   212.06227508
_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  0.17714140  0.82285860  -0.00000000  1.0
  Tm  Tm1  1  0.82285860  0.17714140  -0.00000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn3  1  0.43032017  0.56967983  -0.00000000  1.0
  Sn  Sn4  1  0.56967983  0.43032017  -0.00000000  1.0
  Sn  Sn5  1  0.07018338  0.92981662  0.50000000  1.0
  Sn  Sn6  1  0.92981662  0.07018338  0.50000000  1.0
  Sn  Sn7  1  0.70574272  0.29425728  0.50000000  1.0
  Sn  Sn8  1  0.29425728  0.70574272  0.50000000  1.0

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