Tm4MgSn3C

High-Entropy Materials HEA

MP-ID: mp-3294228 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Tm4MgSn3C

MP-ID

mp-3294228

Elements

Sites

Density

8.5361

g/cm³

Volume

415.59

Å³

Cell a

8.7635

Cell b

8.7635

Cell c

6.2486

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
11.66	7.5894	6.8	(1,0,-1,0)
14.17	6.2486	5.4	(0,0,0,1)
18.39	4.8240	3.7	(1,0,-1,1)
24.82	3.5876	7.8	(2,-1,-1,1)
27.50	3.2435	1.6	(2,0,-2,1)
28.57	3.1243	20.5	(0,0,0,2)
30.95	2.8891	14.0	(1,0,-1,2)
31.18	2.8685	25.9	(3,-1,-2,0)
34.40	2.6070	100.0	(3,-1,-2,1)
35.28	2.5439	29.9	(2,-1,-1,2)
35.48	2.5298	7.6	(3,0,-3,0)
37.28	2.4120	4.5	(2,0,-2,2)
38.39	2.3449	2.6	(3,0,-3,1)
42.80	2.1130	5.4	(3,-1,-2,2)
42.97	2.1049	4.6	(4,-1,-3,0)
43.79	2.0675	16.9	(4,-2,-2,1)
45.47	1.9948	2.8	(4,-1,-3,1)
47.95	1.8974	2.1	(4,0,-4,0)
48.39	1.8812	1.5	(2,-1,-1,3)
50.91	1.7938	8.1	(4,-2,-2,2)
54.44	1.6854	27.2	(3,-1,-2,3)
54.73	1.6772	1.3	(5,-2,-3,1)
55.48	1.6561	8.2	(5,-1,-4,0)
56.77	1.6217	4.9	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.71823

eV/atom

Energy/atom

-26.14481

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.1448

eV/atom

Volume/atom

23.09

Å³

c/a Ratio

0.7130

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0147

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.444

Element Family

Lanthanide

Solute Fraction

0.556

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

2.0847

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.005%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4537

smaller = more stable mixing

VEC

7.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.286

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfldc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294228

Reference Citation

The crystal structure and related material properties of Tm4MgSn3C were obtained from the Materials Project database (MP-ID: mp-3294228, 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_Tm4MgSn3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76348950
_cell_length_b   8.76348926
_cell_length_c   6.24860404
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000089
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4MgSn3C
_chemical_formula_sum   'Tm8 Mg2 Sn6 C2'
_cell_volume   415.59255875
_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  0.00000000  1.0
  Tm  Tm1  1  0.66666700  0.33333300  0.00000000  1.0
  Tm  Tm2  1  0.78707779  0.78707779  0.24796512  1.0
  Tm  Tm3  1  0.21292221  0.00000000  0.24796512  1.0
  Tm  Tm4  1  1.00000000  0.21292221  0.24796512  1.0
  Tm  Tm5  1  0.21292221  0.21292221  0.75203488  1.0
  Tm  Tm6  1  0.78707779  0.00000000  0.75203488  1.0
  Tm  Tm7  1  0.00000000  0.78707779  0.75203488  1.0
  Mg  Mg8  1  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg9  1  0.33333300  0.66666700  0.50000000  1.0
  Sn  Sn10  1  0.40980449  0.40980449  0.24894014  1.0
  Sn  Sn11  1  0.59019551  0.00000000  0.24894014  1.0
  Sn  Sn12  1  0.00000000  0.59019551  0.24894014  1.0
  Sn  Sn13  1  0.59019551  0.59019551  0.75105986  1.0
  Sn  Sn14  1  0.40980449  0.00000000  0.75105986  1.0
  Sn  Sn15  1  1.00000000  0.40980449  0.75105986  1.0
  C  C16  1  0.00000000  0.00000000  0.50000000  1.0
  C  C17  1  0.00000000  0.00000000  0.00000000  1.0

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