Ac5Sn3I

High-Entropy Materials HEA

MP-ID: mp-3294113 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ac5Sn3I

MP-ID

mp-3294113

Elements

Sites

Density

8.0861

g/cm³

Volume

664.55

Å³

Cell a

10.1553

Cell b

10.1553

Cell c

7.4406

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
17.47	5.0777	2.2	(2,-1,-1,0)
20.19	4.3974	2.3	(2,0,-2,0)
21.18	4.1941	7.6	(2,-1,-1,1)
21.18	4.1941	3.8	(1,1,-2,1)
23.92	3.7203	5.8	(0,0,0,2)
26.01	3.4264	4.1	(1,0,-1,2)
26.82	3.3241	6.6	(3,-1,-2,0)
29.43	3.0350	42.3	(3,-1,-2,1)
29.77	3.0010	100.0	(2,-1,-1,2)
30.49	2.9316	74.3	(3,0,-3,0)
35.35	2.5388	1.5	(4,-2,-2,0)
38.85	2.3179	10.0	(4,-1,-3,1)
39.12	2.3026	1.1	(3,0,-3,2)
40.48	2.2286	2.2	(2,-1,-1,3)
41.05	2.1987	1.5	(4,0,-4,0)
43.14	2.0971	29.4	(4,-2,-2,2)
44.41	2.0399	2.6	(4,-1,-3,2)
45.64	1.9879	13.1	(3,-1,-2,3)
46.64	1.9473	7.4	(5,-2,-3,1)
46.64	1.9473	3.7	(3,2,-5,1)
47.37	1.9192	4.6	(5,-1,-4,0)
48.07	1.8928	2.5	(4,-4,0,2)
48.07	1.8928	4.9	(4,0,-4,2)
48.97	1.8602	10.5	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.94538

eV/atom

Energy/atom

-50.05478

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-50.0548

eV/atom

Volume/atom

36.92

Å³

c/a Ratio

0.7327

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9718

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 0.556

Element Family

Actinide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.458%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5526

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294113

Reference Citation

The crystal structure and related material properties of Ac5Sn3I were obtained from the Materials Project database (MP-ID: mp-3294113, 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_Ac5Sn3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.15530251
_cell_length_b   10.15530258
_cell_length_c   7.44063032
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000304
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac5Sn3I
_chemical_formula_sum   'Ac10 Sn6 I2'
_cell_volume   664.54757624
_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
  Ac  Ac0  1  0.72076785  0.72076785  0.25000000  1.0
  Ac  Ac1  1  0.33333300  0.66666700  0.50000000  1.0
  Ac  Ac2  1  0.27923215  0.27923215  0.75000000  1.0
  Ac  Ac3  1  0.00000000  0.27923215  0.25000000  1.0
  Ac  Ac4  1  0.66666700  0.33333300  0.50000000  1.0
  Ac  Ac5  1  0.27923215  0.00000000  0.25000000  1.0
  Ac  Ac6  1  0.72076785  0.00000000  0.75000000  1.0
  Ac  Ac7  1  0.33333300  0.66666700  0.00000000  1.0
  Ac  Ac8  1  0.66666700  0.33333300  0.00000000  1.0
  Ac  Ac9  1  0.00000000  0.72076785  0.75000000  1.0
  Sn  Sn10  1  0.38319594  0.38319594  0.25000000  1.0
  Sn  Sn11  1  0.61680406  0.61680406  0.75000000  1.0
  Sn  Sn12  1  0.38319594  0.00000000  0.75000000  1.0
  Sn  Sn13  1  0.00000000  0.61680406  0.25000000  1.0
  Sn  Sn14  1  0.61680406  0.00000000  0.25000000  1.0
  Sn  Sn15  1  0.00000000  0.38319594  0.75000000  1.0
  I  I16  1  0.00000000  0.00000000  0.00000000  1.0
  I  I17  1  0.00000000  0.00000000  0.50000000  1.0

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