Tb3Dy2Sn3P

High-Entropy Materials HEA

MP-ID: mp-3294651 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb3Dy2Sn3P

MP-ID

mp-3294651

Elements

Sites

Density

8.2080

g/cm³

Volume

481.04

Å³

Cell a

9.0462

Cell b

9.0462

Cell c

6.7876

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
19.63	4.5231	1.4	(2,-1,-1,0)
22.70	3.9171	1.2	(2,0,-2,0)
26.26	3.3938	14.4	(0,0,0,2)
28.67	3.1142	15.8	(1,0,-1,2)
30.18	2.9611	28.3	(3,-1,-2,0)
33.00	2.7146	85.3	(2,-1,-1,2)
33.00	2.7141	100.0	(3,-1,-2,1)
34.34	2.6114	37.4	(3,0,-3,0)
34.98	2.5650	5.4	(2,0,-2,2)
39.86	2.2616	1.2	(4,-2,-2,0)
40.43	2.2312	1.2	(3,-1,-2,2)
41.56	2.1728	1.9	(4,-1,-3,0)
42.12	2.1456	6.1	(4,-2,-2,1)
43.74	2.0694	6.1	(4,-1,-3,1)
43.74	2.0694	3.0	(4,-3,-1,1)
46.36	1.9586	2.7	(4,0,-4,0)
48.36	1.8820	13.1	(2,2,-4,2)
48.36	1.8820	6.5	(4,-2,-2,2)
49.83	1.8299	1.3	(4,-1,-3,2)
50.78	1.7978	30.1	(3,-1,-2,3)
52.68	1.7374	8.5	(5,-2,-3,1)
53.61	1.7096	12.5	(5,-1,-4,0)
54.04	1.6969	12.1	(0,0,0,4)
54.06	1.6964	13.8	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-1.11208

eV/atom

Energy/atom

-27.87692

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8769

eV/atom

Volume/atom

26.72

Å³

c/a Ratio

0.7503

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Tb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.111

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

2.7563

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.974%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4393

smaller = more stable mixing

VEC

7.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.428

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfltj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294651

Reference Citation

The crystal structure and related material properties of Tb3Dy2Sn3P were obtained from the Materials Project database (MP-ID: mp-3294651, 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_Tb3Dy2Sn3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04620890
_cell_length_b   9.04620922
_cell_length_c   6.78762042
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999524
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Dy2Sn3P
_chemical_formula_sum   'Tb6 Dy4 Sn6 P2'
_cell_volume   481.04027656
_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  0.76070821  0.76070821  0.75000000  1.0
  Tb  Tb1  1  0.23929179  1.00000000  0.75000000  1.0
  Tb  Tb2  1  1.00000000  0.23929179  0.75000000  1.0
  Tb  Tb3  1  0.23929179  0.23929179  0.25000000  1.0
  Tb  Tb4  1  0.76070821  0.00000000  0.25000000  1.0
  Tb  Tb5  1  0.00000000  0.76070821  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  0.40132747  0.40132747  0.75000000  1.0
  Sn  Sn11  1  0.59867253  1.00000000  0.75000000  1.0
  Sn  Sn12  1  1.00000000  0.59867253  0.75000000  1.0
  Sn  Sn13  1  0.59867253  0.59867253  0.25000000  1.0
  Sn  Sn14  1  0.40132747  0.00000000  0.25000000  1.0
  Sn  Sn15  1  0.00000000  0.40132747  0.25000000  1.0
  P  P16  1  0.00000000  0.00000000  0.00000000  1.0
  P  P17  1  0.00000000  0.00000000  0.50000000  1.0

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