Tm5Sn3N

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294688 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tm5Sn3N

MP-ID

mp-3294688

Elements

Sites

Density

9.6518

g/cm³

Volume

418.00

Å³

Cell a

8.7284

Cell b

8.7284

Cell c

6.3354

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

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
20.35	4.3642	4.9	(2,-1,-1,0)
23.54	3.7795	1.6	(2,0,-2,0)
28.17	3.1677	13.4	(0,0,0,2)
30.60	2.9216	25.1	(1,0,-1,2)
31.31	2.8571	36.5	(3,-1,-2,0)
34.44	2.6045	100.0	(3,-1,-2,1)
35.00	2.5636	57.7	(2,-1,-1,2)
35.63	2.5197	19.5	(3,0,-3,0)
37.03	2.4278	2.5	(0,2,-2,2)
37.03	2.4278	5.0	(2,0,-2,2)
41.38	2.1821	1.0	(4,-2,-2,0)
42.61	2.1216	1.6	(3,-1,-2,2)
43.15	2.0965	7.8	(4,-1,-3,0)
43.88	2.0632	17.4	(4,-2,-2,1)
45.58	1.9904	1.6	(4,-1,-3,1)
46.03	1.9719	3.4	(3,0,-3,2)
50.81	1.7970	18.7	(4,-2,-2,2)
54.00	1.6982	28.2	(3,-1,-2,3)
54.89	1.6726	1.3	(5,-2,-3,1)
55.73	1.6495	14.6	(5,-1,-4,0)
56.72	1.6229	9.1	(4,0,-4,2)
58.25	1.5839	9.9	(0,0,0,4)
60.90	1.5211	2.9	(3,2,-5,2)
60.90	1.5211	1.5	(5,-2,-3,2)

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Energy Properties

Formation Energy/atom

-1.11213

eV/atom

Energy/atom

-29.88685

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.8869

eV/atom

Volume/atom

23.22

Å³

c/a Ratio

0.7258

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

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

Tm · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

1.5323

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5782

smaller = more stable mixing

VEC

9.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.026

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Interstitial Alloy

Matrix Element

Tm · 0.556

Related Tasks

Related computation task IDs (1)

aaahfluu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294688

Reference Citation

The crystal structure and related material properties of Tm5Sn3N were obtained from the Materials Project database (MP-ID: mp-3294688, 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_Tm5Sn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72841802
_cell_length_b   8.72841818
_cell_length_c   6.33542086
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999939
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Sn3N
_chemical_formula_sum   'Tm10 Sn6 N2'
_cell_volume   418.00087095
_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  0.66666700  0.33333300  0.00000000  1.0
  Tm  Tm1  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm2  1  0.33333300  0.66666700  0.50000000  1.0
  Tm  Tm3  1  0.66666700  0.33333300  0.50000000  1.0
  Tm  Tm4  1  0.78675721  0.78675721  0.75000000  1.0
  Tm  Tm5  1  0.21324279  0.00000000  0.75000000  1.0
  Tm  Tm6  1  0.00000000  0.21324279  0.75000000  1.0
  Tm  Tm7  1  0.21324279  0.21324279  0.25000000  1.0
  Tm  Tm8  1  0.78675721  0.00000000  0.25000000  1.0
  Tm  Tm9  1  1.00000000  0.78675721  0.25000000  1.0
  Sn  Sn10  1  0.40230492  0.40230492  0.75000000  1.0
  Sn  Sn11  1  0.59769508  0.00000000  0.75000000  1.0
  Sn  Sn12  1  1.00000000  0.59769508  0.75000000  1.0
  Sn  Sn13  1  0.59769508  0.59769508  0.25000000  1.0
  Sn  Sn14  1  0.40230492  0.00000000  0.25000000  1.0
  Sn  Sn15  1  0.00000000  0.40230492  0.25000000  1.0
  N  N16  1  0.00000000  0.00000000  0.00000000  1.0
  N  N17  1  0.00000000  0.00000000  0.50000000  1.0

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