Tb2Th3Sn3P

High-Entropy Materials HEA

MP-ID: mp-3294188 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb2Th3Sn3P

MP-ID

mp-3294188

Elements

Sites

Density

9.1851

g/cm³

Volume

506.59

Å³

Cell a

9.3610

Cell b

9.3610

Cell c

6.6754

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

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
21.93	4.0534	2.8	(2,0,-2,0)
21.93	4.0534	1.4	(2,-2,0,0)
23.21	3.8323	10.1	(2,-1,-1,1)
26.71	3.3377	17.0	(0,0,0,2)
28.93	3.0864	13.7	(1,0,-1,2)
29.14	3.0641	24.2	(3,-1,-2,0)
32.14	2.7848	100.0	(3,-1,-2,1)
32.96	2.7175	67.6	(2,-1,-1,2)
33.15	2.7023	37.2	(3,0,-3,0)
34.82	2.5766	1.0	(2,0,-2,2)
39.94	2.2572	1.1	(2,1,-3,2)
39.94	2.2572	1.1	(3,-1,-2,2)
40.86	2.2085	1.4	(4,-2,-2,1)
42.42	2.1308	8.2	(4,-1,-3,1)
44.71	2.0267	4.0	(4,0,-4,0)
44.71	2.0267	2.0	(4,-4,0,0)
45.12	2.0096	1.8	(2,-1,-1,3)
47.45	1.9162	5.6	(2,2,-4,2)
47.45	1.9162	11.2	(4,-2,-2,2)
48.84	1.8648	2.1	(4,-1,-3,2)
48.84	1.8648	1.1	(4,-3,-1,2)
50.70	1.8005	9.6	(2,1,-3,3)
50.70	1.8005	19.1	(3,-1,-2,3)
50.97	1.7916	5.2	(3,2,-5,1)

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Energy Properties

Formation Energy/atom

-1.00418

eV/atom

Energy/atom

-41.68410

eV/atom

Energy above Hull

0.0021

eV/atom

Uncorrected Energy

-41.6841

eV/atom

Volume/atom

28.14

Å³

c/a Ratio

0.7131

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9955

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.333

Element Family

Actinide

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

3.1271

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.655%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4084

smaller = more stable mixing

VEC

4.556

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)

aaahflbo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294188

Reference Citation

The crystal structure and related material properties of Tb2Th3Sn3P were obtained from the Materials Project database (MP-ID: mp-3294188, 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_Tb2Th3Sn3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36101895
_cell_length_b   9.36101899
_cell_length_c   6.67543802
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999291
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Th3Sn3P
_chemical_formula_sum   'Tb4 Th6 Sn6 P2'
_cell_volume   506.59008024
_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  0.66666700  0.33333300  0.00000000  1.0
  Tb  Tb1  1  0.33333300  0.66666700  0.00000000  1.0
  Tb  Tb2  1  0.33333300  0.66666700  0.50000000  1.0
  Tb  Tb3  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th4  1  0.75055346  0.75055346  0.75000000  1.0
  Th  Th5  1  0.24944654  0.00000000  0.75000000  1.0
  Th  Th6  1  0.00000000  0.24944654  0.75000000  1.0
  Th  Th7  1  0.24944654  0.24944654  0.25000000  1.0
  Th  Th8  1  0.75055346  1.00000000  0.25000000  1.0
  Th  Th9  1  1.00000000  0.75055346  0.25000000  1.0
  Sn  Sn10  1  0.39826036  0.39826036  0.75000000  1.0
  Sn  Sn11  1  0.60173964  1.00000000  0.75000000  1.0
  Sn  Sn12  1  1.00000000  0.60173964  0.75000000  1.0
  Sn  Sn13  1  0.60173964  0.60173964  0.25000000  1.0
  Sn  Sn14  1  0.39826036  0.00000000  0.25000000  1.0
  Sn  Sn15  1  0.00000000  0.39826036  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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