Ac6CoRuI6

High-Entropy Materials HEA

MP-ID: mp-3294484 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ac6CoRuI6

MP-ID

mp-3294484

Elements

Sites

Density

6.6580

g/cm³

Volume

569.50

Å³

Cell a

4.4274

Cell b

9.8488

Cell c

13.0863

α Angle

86.41

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
6.77	13.0606	30.3	(0,0,1)
9.00	9.8295	27.3	(0,1,0)
10.92	8.1012	9.3	(0,1,1)
11.60	7.6277	11.0	(0,1,-1)
21.19	4.1930	2.3	(1,0,1)
21.80	4.0762	3.4	(0,1,3)
22.85	3.8914	1.2	(0,1,-3)
22.89	3.8851	6.5	(1,1,1)
23.23	3.8291	1.2	(1,1,-1)
24.29	3.6646	3.3	(1,0,2)
25.64	3.4739	6.9	(1,1,2)
26.25	3.3949	10.4	(1,1,-2)
26.49	3.3651	4.8	(0,2,3)
27.11	3.2895	100.0	(1,2,0)
27.31	3.2652	45.6	(0,0,4)
27.65	3.2260	1.1	(0,3,1)
28.22	3.1621	6.8	(0,2,-3)
28.25	3.1587	4.1	(1,2,-1)
28.50	3.1321	3.2	(0,3,-1)
28.76	3.1042	14.6	(1,0,3)
29.36	3.0422	2.4	(0,1,-4)
29.73	3.0049	8.5	(0,3,2)
29.79	2.9988	10.0	(1,1,3)
30.59	2.9229	1.8	(1,1,-3)

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Energy Properties

Formation Energy/atom

-1.15634

eV/atom

Energy/atom

-43.85890

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.8589

eV/atom

Volume/atom

40.68

Å³

c/a Ratio

2.9558

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 0.429

Element Family

Actinide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1725

J/mol·K

Ω Parameter

35.6049

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.754%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7268

smaller = more stable mixing

VEC

4.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.269

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflmy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294484

Reference Citation

The crystal structure and related material properties of Ac6CoRuI6 were obtained from the Materials Project database (MP-ID: mp-3294484, 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…

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Raw CIF Data

# generated using pymatgen
data_Ac6CoRuI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42737660
_cell_length_b   9.84879883
_cell_length_c   13.08629057
_cell_angle_alpha   86.41095899
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac6CoRuI6
_chemical_formula_sum   'Ac6 Co1 Ru1 I6'
_cell_volume   569.49993922
_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  0.25000000  0.30730542  0.87840581  1.0
  Ac  Ac1  1  0.75000000  0.68437261  0.12207001  1.0
  Ac  Ac2  1  0.75000000  0.11837791  0.66505664  1.0
  Ac  Ac3  1  0.25000000  0.88303866  0.33726258  1.0
  Ac  Ac4  1  0.75000000  0.09009218  0.10376364  1.0
  Ac  Ac5  1  0.25000000  0.91143026  0.89186011  1.0
  Co  Co6  1  0.75000000  0.11524716  0.87545724  1.0
  Ru  Ru7  1  0.25000000  0.88802965  0.12131883  1.0
  I  I8  1  0.75000000  0.13931643  0.38716332  1.0
  I  I9  1  0.25000000  0.86210125  0.61615739  1.0
  I  I10  1  0.25000000  0.37638345  0.61922206  1.0
  I  I11  1  0.75000000  0.62408915  0.38122583  1.0
  I  I12  1  0.75000000  0.60797908  0.86640412  1.0
  I  I13  1  0.25000000  0.39223579  0.13463342  1.0

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