Ac2Zn3Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248047 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Ac2Zn3Ni

MP-ID

mp-3248047

Elements

Sites

Density

8.1675

g/cm³

Volume

144.13

Å³

Cell a

4.1595

Cell b

4.4560

Cell c

7.7764

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

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
11.38	7.7764	1.6	(0,0,1)
21.36	4.1595	4.7	(1,0,0)
22.87	3.8882	13.8	(0,0,2)
23.00	3.8662	28.6	(0,1,1)
30.51	2.9297	1.8	(0,1,2)
31.50	2.8404	49.2	(1,0,2)
31.59	2.8318	100.0	(1,1,1)
37.55	2.3952	1.4	(1,1,2)
40.25	2.2406	37.9	(0,1,3)
40.49	2.2280	19.9	(0,2,0)
41.03	2.1999	1.8	(1,0,3)
43.52	2.0797	16.3	(2,0,0)
46.01	1.9726	2.4	(1,1,3)
46.22	1.9640	1.5	(1,2,0)
46.72	1.9441	1.9	(0,0,4)
47.01	1.9331	4.4	(0,2,2)
49.72	1.8339	3.8	(2,0,2)
49.78	1.8316	7.9	(2,1,1)
51.27	1.7819	1.4	(0,1,4)
51.92	1.7612	10.9	(1,0,4)
52.18	1.7530	24.2	(1,2,2)
56.16	1.6379	1.9	(1,1,4)
59.01	1.5654	1.2	(1,2,3)
60.76	1.5243	22.3	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.29241

eV/atom

Energy/atom

-29.62383

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.6238

eV/atom

Volume/atom

24.02

Å³

c/a Ratio

1.8696

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

3.0141

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.744%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3041

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.630

Family

Zn-based Alloy

Matrix Element

Zn · 0.500

Related Tasks

Related computation task IDs (1)

aaahcuux

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248047

Reference Citation

The crystal structure and related material properties of Ac2Zn3Ni were obtained from the Materials Project database (MP-ID: mp-3248047, 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_Ac2Zn3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15945515
_cell_length_b   4.45598022
_cell_length_c   7.77636737
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2Zn3Ni
_chemical_formula_sum   'Ac2 Zn3 Ni1'
_cell_volume   144.13069103
_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  0.50000000  0.02030966  1.0
  Ac  Ac1  1  0.00000000  0.00000000  0.48627533  1.0
  Zn  Zn2  1  0.50000000  0.00000000  0.83115953  1.0
  Zn  Zn3  1  0.50000000  0.00000000  0.17138348  1.0
  Zn  Zn4  1  0.50000000  0.50000000  0.65921722  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.33165478  1.0

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