AcNd(NiSn2)2

High-Entropy Materials HEA

MP-ID: mp-3248736 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

AcNd(NiSn2)2

MP-ID

mp-3248736

Elements

Sites

Density

8.3764

g/cm³

Volume

191.00

Å³

Cell a

9.4911

Cell b

9.4911

Cell c

4.5645

α Angle

90.00

β Angle

90.00

γ Angle

27.68

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
9.60	9.2156	10.1	(1,1,0)
19.45	4.5645	1.7	(0,0,1)
21.73	4.0903	7.7	(1,1,1)
24.38	3.6516	8.2	(2,1,0)
24.38	3.6516	8.2	(1,2,0)
27.51	3.2428	2.3	(2,2,1)
28.14	3.1711	18.9	(1,0,1)
29.07	3.0719	17.9	(3,3,0)
31.25	2.8619	47.6	(3,2,0)
31.37	2.8514	100.0	(2,1,1)
31.37	2.8514	100.0	(1,2,1)
35.22	2.5485	54.4	(3,3,1)
37.08	2.4247	4.2	(3,2,1)
37.08	2.4247	4.2	(2,3,1)
39.10	2.3039	2.3	(4,4,0)
39.48	2.2823	51.2	(0,0,2)
39.57	2.2778	2.2	(4,3,0)
39.57	2.2778	2.2	(3,4,0)
39.70	2.2703	50.5	(1,-1,0)
44.03	2.0568	17.2	(4,4,1)
44.45	2.0381	3.7	(4,3,1)
44.45	2.0381	3.7	(3,4,1)
45.71	1.9850	1.2	(2,0,1)
45.71	1.9850	1.2	(0,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.64160

eV/atom

Energy/atom

-28.26705

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.2671

eV/atom

Volume/atom

23.87

Å³

c/a Ratio

0.4809

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

Sn · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.5068

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.363%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3572

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.138

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248736

Reference Citation

The crystal structure and related material properties of AcNd(NiSn2)2 were obtained from the Materials Project database (MP-ID: mp-3248736, 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_AcNd(NiSn2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49109465
_cell_length_b   9.49109344
_cell_length_c   4.56452808
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   27.67895366
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcNd(NiSn2)2
_chemical_formula_sum   'Ac1 Nd1 Ni2 Sn4'
_cell_volume   190.99845222
_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  0.10955674  0.10955674  0.25000000  1.0
  Nd  Nd1  1  0.89007560  0.89007560  0.75000000  1.0
  Ni  Ni2  1  0.31760089  0.31760089  0.25000000  1.0
  Ni  Ni3  1  0.68248296  0.68248296  0.75000000  1.0
  Sn  Sn4  1  0.75189779  0.75189779  0.25000000  1.0
  Sn  Sn5  1  0.25350291  0.25350291  0.75000000  1.0
  Sn  Sn6  1  0.45055672  0.45055672  0.25000000  1.0
  Sn  Sn7  1  0.54432540  0.54432540  0.75000000  1.0

Get direct link