Tb3Dy2Sn3Se

High-Entropy Materials HEA

MP-ID: mp-3292576 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb3Dy2Sn3Se

MP-ID

mp-3292576

Elements

Sites

Density

8.5067

g/cm³

Volume

482.88

Å³

Cell a

9.0964

Cell b

9.0964

Cell c

6.7386

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
19.52	4.5482	2.2	(2,-1,-1,0)
23.60	3.7699	1.4	(2,-1,-1,1)
26.45	3.3693	10.7	(0,0,0,2)
28.82	3.0979	7.1	(1,0,-1,2)
30.01	2.9775	10.4	(3,-1,-2,0)
30.01	2.9775	5.2	(1,2,-3,0)
32.89	2.7235	84.6	(3,-1,-2,1)
33.09	2.7074	100.0	(2,-1,-1,2)
34.15	2.6259	54.0	(3,0,-3,0)
35.05	2.5604	2.0	(2,0,-2,2)
39.63	2.2741	2.4	(4,-2,-2,0)
40.43	2.2311	1.8	(3,-1,-2,2)
41.93	2.1547	2.4	(4,-2,-2,1)
43.55	2.0784	8.1	(4,-1,-3,1)
43.55	2.0784	4.0	(1,3,-4,1)
46.09	1.9694	2.3	(4,0,-4,0)
46.09	1.9694	1.2	(0,4,-4,0)
48.28	1.8849	7.9	(4,-2,-2,2)
48.28	1.8849	15.9	(2,2,-4,2)
50.92	1.7932	25.0	(3,-1,-2,3)
52.42	1.7456	7.5	(5,-2,-3,1)
52.42	1.7456	3.8	(2,3,-5,1)
53.29	1.7191	7.0	(5,-1,-4,0)
53.29	1.7191	3.5	(1,4,-5,0)

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Energy Properties

Formation Energy/atom

-1.19546

eV/atom

Energy/atom

-28.55024

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5502

eV/atom

Volume/atom

26.83

Å³

c/a Ratio

0.7408

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.108%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5082

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292576

Reference Citation

The crystal structure and related material properties of Tb3Dy2Sn3Se were obtained from the Materials Project database (MP-ID: mp-3292576, 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_Tb3Dy2Sn3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09639061
_cell_length_b   9.09638967
_cell_length_c   6.73862289
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000341
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Dy2Sn3Se
_chemical_formula_sum   'Tb6 Dy4 Sn6 Se2'
_cell_volume   482.88078848
_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
  Tb  Tb0  1  0.74768995  0.74768995  0.75000000  1.0
  Tb  Tb1  1  0.25231005  0.00000000  0.75000000  1.0
  Tb  Tb2  1  1.00000000  0.25231005  0.75000000  1.0
  Tb  Tb3  1  0.25231005  0.25231005  0.25000000  1.0
  Tb  Tb4  1  0.74768995  0.00000000  0.25000000  1.0
  Tb  Tb5  1  0.00000000  0.74768995  0.25000000  1.0
  Dy  Dy6  1  0.66666700  0.33333300  0.00000000  1.0
  Dy  Dy7  1  0.33333300  0.66666700  0.00000000  1.0
  Dy  Dy8  1  0.33333300  0.66666700  0.50000000  1.0
  Dy  Dy9  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn10  1  0.39627139  0.39627139  0.75000000  1.0
  Sn  Sn11  1  0.60372861  0.00000000  0.75000000  1.0
  Sn  Sn12  1  1.00000000  0.60372861  0.75000000  1.0
  Sn  Sn13  1  0.60372861  0.60372861  0.25000000  1.0
  Sn  Sn14  1  0.39627139  0.00000000  0.25000000  1.0
  Sn  Sn15  1  0.00000000  0.39627139  0.25000000  1.0
  Se  Se16  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se17  1  0.00000000  0.00000000  0.50000000  1.0

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