Ac3Th(ZnSn)4

High-Entropy Materials HEA

MP-ID: mp-3293085 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Ac3Th(ZnSn)4

MP-ID

mp-3293085

Elements

Sites

Density

8.2501

g/cm³

Volume

332.01

Å³

Cell a

4.5951

Cell b

4.5951

Cell c

18.1562

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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
22.34	3.9795	16.4	(1,0,-1,0)
26.81	3.3251	5.8	(1,0,-1,3)
29.86	2.9923	100.0	(1,0,-1,4)
39.21	2.2976	14.8	(1,1,-2,0)
39.21	2.2976	29.5	(2,-1,-1,0)
39.72	2.2695	9.9	(0,0,0,8)
41.56	2.1729	4.7	(1,0,-1,7)
45.59	1.9897	1.8	(2,-2,0,0)
46.04	1.9715	8.2	(1,0,-1,8)
50.05	1.8223	16.3	(2,0,-2,4)
50.05	1.8223	8.2	(2,-2,0,4)
57.04	1.6146	14.1	(2,-1,-1,8)
57.04	1.6146	7.0	(1,-2,1,8)
58.46	1.5787	1.1	(2,0,-2,7)
60.75	1.5246	2.7	(1,0,-1,11)
61.67	1.5041	1.1	(3,-1,-2,0)
61.67	1.5041	1.1	(3,-2,-1,0)
62.03	1.4962	1.1	(2,0,-2,8)
62.03	1.4962	2.3	(2,-2,0,8)
65.36	1.4278	11.2	(3,-1,-2,4)
65.36	1.4278	11.2	(3,-2,-1,4)
66.06	1.4143	7.7	(1,0,-1,12)
71.07	1.3265	5.3	(3,0,-3,0)
71.07	1.3265	2.6	(3,-3,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.66730

eV/atom

Energy/atom

-35.16854

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.1685

eV/atom

Volume/atom

27.67

Å³

c/a Ratio

3.9512

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Zn · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

10.9013

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3374

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293085

Reference Citation

The crystal structure and related material properties of Ac3Th(ZnSn)4 were obtained from the Materials Project database (MP-ID: mp-3293085, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ac3Th(ZnSn)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59510391
_cell_length_b   4.59510363
_cell_length_c   18.15623631
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998853
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Th(ZnSn)4
_chemical_formula_sum   'Ac3 Th1 Zn4 Sn4'
_cell_volume   332.00693530
_cell_formula_units_Z   1
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
  Ac  Ac0  1  0.00000000  0.00000000  0.75000000  1.0
  Ac  Ac1  1  0.00000000  0.00000000  0.49522008  1.0
  Ac  Ac2  1  0.00000000  0.00000000  0.00477992  1.0
  Th  Th3  1  0.00000000  0.00000000  0.25000000  1.0
  Zn  Zn4  1  0.66666700  0.33333300  0.85662795  1.0
  Zn  Zn5  1  0.66666700  0.33333300  0.64337205  1.0
  Zn  Zn6  1  0.33333300  0.66666700  0.16056512  1.0
  Zn  Zn7  1  0.33333300  0.66666700  0.33943488  1.0
  Sn  Sn8  1  0.66666700  0.33333300  0.12862114  1.0
  Sn  Sn9  1  0.66666700  0.33333300  0.37137886  1.0
  Sn  Sn10  1  0.33333300  0.66666700  0.88508307  1.0
  Sn  Sn11  1  0.33333300  0.66666700  0.61491693  1.0

Get direct link