Ac2ZnAg3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251754 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Ac2ZnAg3

MP-ID

mp-3251754

Elements

Sites

Density

8.7574

g/cm³

Volume

159.85

Å³

Cell a

6.2730

Cell b

6.2987

Cell c

6.2987

α Angle

136.14

β Angle

98.76

γ Angle

97.34

Space Group

Imm2

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
21.41	4.1511	16.7	(1,1,-1)
21.71	4.0934	30.2	(0,1,0)
30.60	2.9212	49.5	(0,2,-2)
30.75	2.9073	49.3	(2,0,0)
30.77	2.9060	1.2	(1,1,0)
30.86	2.8974	100.0	(1,-2,1)
30.94	2.8906	98.7	(1,0,1)
37.71	2.3854	49.6	(1,2,-1)
37.71	2.3854	49.6	(2,1,-2)
38.26	2.3525	48.2	(1,-1,-1)
43.61	2.0755	2.6	(2,2,-2)
44.25	2.0467	5.5	(0,2,0)
44.27	2.0461	31.8	(2,-2,2)
49.12	1.8546	13.9	(1,3,-3)
49.33	1.8475	13.7	(3,1,-1)
49.58	1.8387	2.1	(1,-3,3)
49.76	1.8322	25.8	(1,1,-3)
49.77	1.8319	3.7	(2,-3,2)
49.78	1.8318	2.0	(3,-1,1)
49.86	1.8288	25.8	(1,1,1)
49.87	1.8285	3.8	(2,-1,2)
58.99	1.5658	1.4	(2,3,-2)
58.99	1.5658	1.4	(3,2,-3)
59.38	1.5564	2.3	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.32633

eV/atom

Energy/atom

-35.36853

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.3685

eV/atom

Volume/atom

26.64

Å³

c/a Ratio

1.0041

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

Ag · 0.500

Element Family

4d-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

4.9358

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.983%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3717

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.000

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

Ag-rich Multi-Component

Matrix Element

Ag · 0.500

Related Tasks

Related computation task IDs (1)

aaahdahm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251754

Reference Citation

The crystal structure and related material properties of Ac2ZnAg3 were obtained from the Materials Project database (MP-ID: mp-3251754, 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_Ac2ZnAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27297215
_cell_length_b   6.29871688
_cell_length_c   6.29871649
_cell_angle_alpha   136.13738429
_cell_angle_beta   98.76397714
_cell_angle_gamma   97.34115760
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2ZnAg3
_chemical_formula_sum   'Ac2 Zn1 Ag3'
_cell_volume   159.84887948
_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  0.75141991  0.99952186  0.75189805  1.0
  Ac  Ac1  1  0.24804626  0.99993059  0.24811567  1.0
  Zn  Zn2  1  0.66939106  0.66888806  0.00050199  1.0
  Ag  Ag3  1  0.34433565  0.34522941  0.99910624  1.0
  Ag  Ag4  1  0.82350399  0.32318921  0.50031577  1.0
  Ag  Ag5  1  0.16330414  0.66324087  0.50006327  1.0

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