Tm3Nb2Sn3O

High-Entropy Materials HEA

MP-ID: mp-3295935 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tm3Nb2Sn3O

MP-ID

mp-3295935

Elements

Sites

Density

9.8137

g/cm³

Volume

360.32

Å³

Cell a

8.4979

Cell b

8.4979

Cell c

5.7615

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
12.03	7.3594	2.9	(1,0,-1,0)
20.91	4.2490	1.2	(2,-1,-1,0)
31.04	2.8808	18.9	(0,0,0,2)
32.18	2.7816	23.6	(3,-1,-2,0)
33.40	2.6826	9.3	(1,0,-1,2)
35.85	2.5049	100.0	(3,-1,-2,1)
36.63	2.4531	14.3	(3,0,-3,0)
37.73	2.3844	36.1	(2,-1,-1,2)
39.74	2.2683	2.7	(2,0,-2,2)
44.38	2.0411	1.3	(4,-1,-3,0)
45.32	2.0010	4.6	(3,-1,-2,2)
45.51	1.9933	5.5	(4,-2,-2,1)
45.51	1.9933	2.8	(2,-4,2,1)
47.24	1.9240	4.7	(4,-3,-1,1)
49.54	1.8399	1.4	(4,0,-4,0)
49.54	1.8399	2.7	(4,-4,0,0)
53.60	1.7098	7.6	(4,-2,-2,2)
56.82	1.6202	3.3	(5,-2,-3,1)
56.82	1.6202	1.6	(3,-5,2,1)
57.38	1.6060	5.0	(5,-1,-4,0)
57.38	1.6060	2.5	(4,-5,1,0)
58.39	1.5804	24.9	(3,-1,-2,3)
59.63	1.5506	3.4	(4,0,-4,2)
59.63	1.5506	6.8	(4,-4,0,2)

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Energy Properties

Formation Energy/atom

-1.22155

eV/atom

Energy/atom

-27.33737

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3374

eV/atom

Volume/atom

20.02

Å³

c/a Ratio

0.6780

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 · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

2.8435

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.518%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6458

smaller = more stable mixing

VEC

7.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295935

Reference Citation

The crystal structure and related material properties of Tm3Nb2Sn3O were obtained from the Materials Project database (MP-ID: mp-3295935, 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_Tm3Nb2Sn3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49789422
_cell_length_b   8.49789302
_cell_length_c   5.76152030
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999694
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Nb2Sn3O
_chemical_formula_sum   'Tm6 Nb4 Sn6 O2'
_cell_volume   360.32162017
_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  0.00000000  0.77022655  0.75000000  1.0
  Tm  Tm1  1  1.00000000  0.22977345  0.25000000  1.0
  Tm  Tm2  1  0.22977345  0.22977345  0.75000000  1.0
  Tm  Tm3  1  0.22977345  0.00000000  0.25000000  1.0
  Tm  Tm4  1  0.77022655  0.77022655  0.25000000  1.0
  Tm  Tm5  1  0.77022655  1.00000000  0.75000000  1.0
  Nb  Nb6  1  0.33333300  0.66666700  0.00000000  1.0
  Nb  Nb7  1  0.33333300  0.66666700  0.50000000  1.0
  Nb  Nb8  1  0.66666700  0.33333300  0.00000000  1.0
  Nb  Nb9  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn10  1  0.00000000  0.59223923  0.25000000  1.0
  Sn  Sn11  1  1.00000000  0.40776077  0.75000000  1.0
  Sn  Sn12  1  0.40776077  0.40776077  0.25000000  1.0
  Sn  Sn13  1  0.59223923  0.59223923  0.75000000  1.0
  Sn  Sn14  1  0.40776077  0.00000000  0.75000000  1.0
  Sn  Sn15  1  0.59223923  1.00000000  0.25000000  1.0
  O  O16  1  0.00000000  0.00000000  0.00000000  1.0
  O  O17  1  0.00000000  0.00000000  0.50000000  1.0

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