TmTa4(TiSn3)2

High-Entropy Materials HEA

MP-ID: mp-3252646 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TmTa4(TiSn3)2

MP-ID

mp-3252646

Elements

Sites

Density

10.3928

g/cm³

Volume

271.74

Å³

Cell a

5.7224

Cell b

5.7224

Cell c

9.6004

α Angle

90.00

β Angle

90.00

γ Angle

120.19

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
9.21	9.6004	5.2	(0,0,0,1)
17.88	4.9604	43.7	(1,-1,0,0)
17.93	4.9463	1.7	(1,0,-1,0)
18.48	4.8002	21.6	(0,0,0,2)
20.15	4.4069	1.2	(1,-1,0,1)
20.20	4.3970	2.9	(1,0,-1,1)
25.83	3.4495	31.6	(1,-1,0,2)
25.86	3.4448	3.7	(0,1,-1,2)
25.86	3.4448	3.7	(1,0,-1,2)
27.88	3.2001	11.8	(0,0,0,3)
31.26	2.8612	39.0	(1,-2,1,0)
31.26	2.8612	39.0	(2,-1,-1,0)
31.35	2.8531	4.8	(1,1,-2,0)
33.32	2.6891	18.7	(1,-1,0,3)
33.35	2.6868	33.6	(1,0,-1,3)
36.22	2.4802	37.1	(2,-2,0,0)
36.33	2.4732	39.9	(0,2,-2,0)
36.33	2.4732	39.9	(2,0,-2,0)
36.56	2.4577	28.4	(1,-2,1,2)
36.56	2.4577	28.4	(2,-1,-1,2)
36.64	2.4526	100.0	(1,1,-2,2)
37.47	2.4001	75.1	(0,0,0,4)
40.96	2.2035	66.5	(2,-2,0,2)
41.05	2.1985	61.2	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-0.29546

eV/atom

Energy/atom

-31.36015

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.3601

eV/atom

Volume/atom

20.90

Å³

c/a Ratio

1.6777

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

Sn · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

58.2594

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.893%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2510

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.290

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252646

Reference Citation

The crystal structure and related material properties of TmTa4(TiSn3)2 were obtained from the Materials Project database (MP-ID: mp-3252646, 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_TmTa4(TiSn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72239792
_cell_length_b   5.72239905
_cell_length_c   9.60035813
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.18806497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmTa4(TiSn3)2
_chemical_formula_sum   'Tm1 Ta4 Ti2 Sn6'
_cell_volume   271.73658881
_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  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta1  1  0.00000000  0.50000000  0.75170245  1.0
  Ta  Ta2  1  0.50000000  0.00000000  0.24829755  1.0
  Ta  Ta3  1  0.00000000  0.50000000  0.24829755  1.0
  Ta  Ta4  1  0.50000000  0.00000000  0.75170245  1.0
  Ti  Ti5  1  0.50000000  0.50000000  0.24970302  1.0
  Ti  Ti6  1  0.50000000  0.50000000  0.75029698  1.0
  Sn  Sn7  1  0.66419347  0.33580653  0.50000000  1.0
  Sn  Sn8  1  0.00000000  0.00000000  0.32035602  1.0
  Sn  Sn9  1  0.00000000  0.00000000  0.67964398  1.0
  Sn  Sn10  1  0.33591626  0.66408374  0.00000000  1.0
  Sn  Sn11  1  0.66408374  0.33591626  0.00000000  1.0
  Sn  Sn12  1  0.33580653  0.66419347  0.50000000  1.0

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