Ac3Zn9(NiRu2)2

High-Entropy Materials HEA

MP-ID: mp-3296544 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ac3Zn9(NiRu2)2

MP-ID

mp-3296544

Elements

Sites

Density

9.3417

g/cm³

Volume

318.42

Å³

Cell a

9.3797

Cell b

9.4446

Cell c

4.1600

α Angle

90.00

β Angle

90.00

γ Angle

120.23

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.84	8.1605	4.8	(0,1,0)
10.84	8.1602	4.8	(1,-1,0)
18.79	4.7223	16.5	(1,-2,0)
18.92	4.6899	8.8	(1,1,0)
18.92	4.6897	8.8	(2,-1,0)
21.36	4.1600	2.6	(0,0,1)
21.78	4.0803	5.0	(0,2,0)
21.78	4.0801	5.0	(2,-2,0)
21.93	4.0522	3.4	(2,0,0)
24.01	3.7063	33.7	(0,1,1)
24.01	3.7062	33.7	(1,-1,1)
24.05	3.7010	27.8	(1,0,1)
28.60	3.1216	7.2	(1,-2,1)
28.68	3.1121	15.5	(1,1,1)
28.69	3.1121	15.5	(2,-1,1)
30.69	2.9130	37.6	(0,2,1)
30.69	2.9129	37.6	(2,-2,1)
30.80	2.9027	35.5	(2,0,1)
32.93	2.7202	32.5	(0,3,0)
32.93	2.7201	32.5	(3,-3,0)
33.16	2.7015	38.1	(3,0,0)
36.21	2.4808	40.6	(1,-3,1)
36.21	2.4808	40.7	(2,-3,1)
36.33	2.4729	30.4	(1,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.27901

eV/atom

Energy/atom

-23.15509

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1551

eV/atom

Volume/atom

17.69

Å³

c/a Ratio

0.4435

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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 · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2236

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1728

J/mol·K

Ω Parameter

2.8455

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.383%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3487

smaller = more stable mixing

VEC

9.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.784

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8826

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfooe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296544

Reference Citation

The crystal structure and related material properties of Ac3Zn9(NiRu2)2 were obtained from the Materials Project database (MP-ID: mp-3296544, 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_Ac3Zn9(NiRu2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37968831
_cell_length_b   9.44461208
_cell_length_c   4.16004182
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.22693858
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Zn9(NiRu2)2
_chemical_formula_sum   'Ac3 Zn9 Ni2 Ru4'
_cell_volume   318.42207879
_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  0.99999620  0.00772619  0.50000000  1.0
  Ac  Ac1  1  0.33718987  0.66382199  0.00000000  1.0
  Ac  Ac2  1  0.66281793  0.32662179  0.00000000  1.0
  Zn  Zn3  1  0.49316888  0.99087082  0.50000000  1.0
  Zn  Zn4  1  0.50678655  0.49762550  0.50000000  1.0
  Zn  Zn5  1  0.00000743  0.50900369  0.50000000  1.0
  Zn  Zn6  1  0.28406879  0.98989970  0.00000000  1.0
  Zn  Zn7  1  0.29413136  0.29363101  0.00000000  1.0
  Zn  Zn8  1  0.99999476  0.71211923  0.00000000  1.0
  Zn  Zn9  1  0.00003792  0.29905809  0.00000000  1.0
  Zn  Zn10  1  0.71593073  0.70577751  0.00000000  1.0
  Zn  Zn11  1  0.70586820  0.99951402  0.00000000  1.0
  Ni  Ni12  1  0.17292841  0.81739190  0.50000000  1.0
  Ni  Ni13  1  0.82706430  0.64444212  0.50000000  1.0
  Ru  Ru14  1  0.18444026  0.36998565  0.50000000  1.0
  Ru  Ru15  1  0.81558887  0.18556813  0.50000000  1.0
  Ru  Ru16  1  0.35781169  0.17239364  0.50000000  1.0
  Ru  Ru17  1  0.64216784  0.81455004  0.50000000  1.0

Get direct link