Ac12InNi6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292277 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

Ac12InNi6

MP-ID

mp-3292277

Elements

Sites

Density

8.6671

g/cm³

Volume

611.36

Å³

Cell a

9.2606

Cell b

9.2606

Cell c

9.2606

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
11.70	7.5613	3.4	(1,0,0)
23.53	3.7806	11.1	(2,0,0)
26.36	3.3815	72.4	(2,1,-1)
28.92	3.0869	15.8	(1,1,1)
28.92	3.0869	15.8	(3,-1,-1)
31.30	2.8579	100.0	(2,1,0)
33.52	2.6733	8.4	(2,2,-2)
35.62	2.5204	9.3	(3,0,0)
35.62	2.5204	1.9	(3,1,-2)
37.62	2.3911	5.1	(3,-1,1)
37.62	2.3911	1.6	(3,1,-3)
39.53	2.2798	8.6	(2,1,1)
41.36	2.1828	2.3	(2,2,0)
41.36	2.1828	3.3	(4,0,-2)
43.14	2.0971	3.7	(1,0,3)
43.14	2.0971	18.0	(3,2,-2)
46.52	1.9523	1.1	(3,-1,2)
49.72	1.8339	39.0	(4,1,-1)
49.72	1.8339	6.0	(5,-1,-2)
51.26	1.7822	12.4	(3,1,1)
51.26	1.7822	6.2	(5,-1,-3)
52.77	1.7347	11.7	(3,0,2)
52.77	1.7347	23.4	(5,0,-3)
57.14	1.6121	1.3	(3,3,-1)

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Energy Properties

Formation Energy/atom

-0.22439

eV/atom

Energy/atom

-48.54642

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-48.5464

eV/atom

Volume/atom

32.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1113

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 0.632

Element Family

Actinide

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

6.4576

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.048%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3828

smaller = more stable mixing

VEC

4.579

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.463

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Ac-rich Multi-Component

Matrix Element

Ac · 0.632

Related Tasks

Related computation task IDs (1)

aaahfigb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292277

Reference Citation

The crystal structure and related material properties of Ac12InNi6 were obtained from the Materials Project database (MP-ID: mp-3292277, 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_Ac12InNi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26061405
_cell_length_b   9.26061445
_cell_length_c   9.26061457
_cell_angle_alpha   109.47121660
_cell_angle_beta   109.47121749
_cell_angle_gamma   109.47122288
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac12InNi6
_chemical_formula_sum   'Ac12 In1 Ni6'
_cell_volume   611.36072180
_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  0.81930267  0.68699262  0.50629629  1.0
  Ac  Ac1  1  0.18069733  0.31300738  0.49370371  1.0
  Ac  Ac2  1  0.18069733  0.68699262  0.86769095  1.0
  Ac  Ac3  1  0.81930267  0.31300738  0.13230905  1.0
  Ac  Ac4  1  0.68699262  0.50629629  0.81930267  1.0
  Ac  Ac5  1  0.31300738  0.49370371  0.18069733  1.0
  Ac  Ac6  1  0.68699262  0.86769095  0.18069733  1.0
  Ac  Ac7  1  0.31300738  0.13230905  0.81930267  1.0
  Ac  Ac8  1  0.50629629  0.81930267  0.68699262  1.0
  Ac  Ac9  1  0.49370371  0.18069733  0.31300738  1.0
  Ac  Ac10  1  0.13230905  0.81930267  0.31300738  1.0
  Ac  Ac11  1  0.86769095  0.18069733  0.68699262  1.0
  In  In12  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni13  1  0.88298153  0.38298153  0.50000000  1.0
  Ni  Ni14  1  0.11701847  0.61701847  0.50000000  1.0
  Ni  Ni15  1  0.38298153  0.50000000  0.88298153  1.0
  Ni  Ni16  1  0.61701847  0.50000000  0.11701847  1.0
  Ni  Ni17  1  0.50000000  0.88298153  0.38298153  1.0
  Ni  Ni18  1  0.50000000  0.11701847  0.61701847  1.0

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