Tm2Sn2IrPt

高熵材料 HEA

MP-ID: mp-3295984 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Tm2Sn2IrPt

MP-ID

mp-3295984

Elements

Sites

Density

12.8277

g/cm³

Volume

373.82

Å³

Cell a

7.4729

Cell b

7.4729

Cell c

7.7296

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

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
23.81	3.7365	13.4	(2,-1,-1,0)
26.87	3.3181	10.3	(1,0,-1,2)
27.57	3.2359	4.1	(2,0,-2,0)
33.35	2.6863	93.3	(2,-1,-1,2)
36.21	2.4811	100.0	(2,0,-2,2)
36.74	2.4461	35.2	(3,-1,-2,0)
41.88	2.1572	56.3	(3,0,-3,0)
43.80	2.0669	40.1	(3,-1,-2,2)
47.02	1.9324	27.7	(0,0,0,4)
48.74	1.8682	7.3	(4,-2,-2,0)
50.87	1.7949	8.4	(4,-1,-3,0)
50.87	1.7949	1.8	(1,-4,3,0)
53.38	1.7164	3.0	(2,-1,-1,4)
54.56	1.6820	3.0	(4,-2,-2,2)
54.56	1.6820	1.5	(2,-4,2,2)
55.38	1.6591	1.2	(2,0,-2,4)
56.53	1.6279	10.2	(4,-1,-3,2)
56.91	1.6179	1.6	(4,0,-4,0)
61.12	1.5163	16.4	(3,-1,-2,4)
62.56	1.4847	2.8	(5,-2,-3,0)
64.77	1.4394	31.5	(3,0,-3,4)
66.17	1.4123	2.9	(5,-1,-4,0)
66.17	1.4123	5.8	(5,-4,-1,0)
67.59	1.3860	37.8	(5,-2,-3,2)

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Energy Properties

Formation Energy/atom

-1.09909

eV/atom

Energy/atom

-38.36268

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.3627

eV/atom

Volume/atom

20.77

Å³

c/a Ratio

1.0343

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

4.7901

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.053%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4173

smaller = more stable mixing

VEC

8.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.626

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnsq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295984

Reference Citation

The crystal structure and related material properties of Tm2Sn2IrPt were obtained from the Materials Project database (MP-ID: mp-3295984, 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_Tm2Sn2IrPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47290769
_cell_length_b   7.47290712
_cell_length_c   7.72955481
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999825
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Sn2IrPt
_chemical_formula_sum   'Tm6 Sn6 Ir3 Pt3'
_cell_volume   373.82154071
_cell_formula_units_Z   3
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  0.40369875  0.00491452  0.24688500  1.0
  Tm  Tm1  1  0.60121477  0.59630125  0.24688500  1.0
  Tm  Tm2  1  0.99508548  0.39878523  0.24688500  1.0
  Tm  Tm3  1  0.40323750  0.00399788  0.75310765  1.0
  Tm  Tm4  1  0.60076038  0.59676250  0.75310765  1.0
  Tm  Tm5  1  0.99600212  0.39923962  0.75310765  1.0
  Sn  Sn6  1  0.26184116  0.25968687  0.99996213  1.0
  Sn  Sn7  1  0.99784571  0.73815884  0.99996213  1.0
  Sn  Sn8  1  0.00225792  0.74068784  0.49998033  1.0
  Sn  Sn9  1  0.73842992  0.99774208  0.49998033  1.0
  Sn  Sn10  1  0.25931216  0.26157008  0.49998033  1.0
  Sn  Sn11  1  0.74031313  0.00215429  0.99996213  1.0
  Ir  Ir12  1  0.00000000  0.00000000  0.74979163  1.0
  Ir  Ir13  1  0.00000000  0.00000000  0.25015927  1.0
  Ir  Ir14  1  0.66666700  0.33333300  0.99939748  1.0
  Pt  Pt15  1  0.33333300  0.66666700  0.49910226  1.0
  Pt  Pt16  1  0.33333300  0.66666700  0.00084956  1.0
  Pt  Pt17  1  0.66666700  0.33333300  0.50089745  1.0

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