Ac2InNi2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3250023 · Space group: Cmmm (#65)
Basic Information
Formula
Ac2InNi2
MP-ID
mp-3250023
Elements
3
Sites
5
Density
8.9314
g/cm³
Volume
127.58
ų
Cell a
7.8389
Å
Cell b
7.8389
Å
Cell c
4.0836
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
149.44
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.70 | 7.5618 | 3.8 | (1,-1,0) |
| 21.76 | 4.0836 | 11.0 | (0,0,1) |
| 22.31 | 3.9855 | 10.9 | (1,0,0) |
| 23.53 | 3.7809 | 15.4 | (2,-2,0) |
| 24.78 | 3.5931 | 1.8 | (1,-1,1) |
| 27.92 | 3.1955 | 51.7 | (2,-1,0) |
| 31.36 | 2.8522 | 100.0 | (1,0,1) |
| 32.27 | 2.7743 | 86.6 | (2,-2,1) |
| 35.62 | 2.5206 | 7.9 | (3,-3,0) |
| 35.68 | 2.5166 | 21.6 | (1,-2,1) |
| 35.68 | 2.5166 | 21.6 | (2,-1,1) |
| 36.83 | 2.4406 | 32.0 | (3,-2,0) |
| 43.82 | 2.0658 | 24.3 | (1,1,0) |
| 44.37 | 2.0418 | 23.5 | (0,0,2) |
| 47.49 | 1.9145 | 7.4 | (3,-4,0) |
| 47.49 | 1.9145 | 7.4 | (4,-3,0) |
| 48.13 | 1.8905 | 7.2 | (4,-4,0) |
| 49.44 | 1.8433 | 3.0 | (1,1,1) |
| 50.20 | 1.8172 | 2.9 | (1,0,2) |
| 50.33 | 1.8128 | 4.5 | (3,-1,0) |
| 50.82 | 1.7966 | 4.3 | (2,-2,2) |
| 52.81 | 1.7335 | 20.8 | (4,-3,1) |
| 53.24 | 1.7206 | 9.1 | (1,-2,2) |
| 53.24 | 1.7206 | 9.1 | (2,-1,2) |
Energy Properties
Formation Energy/atom
-0.36144
eV/atom
Energy/atom
-37.12484
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.1248
eV/atom
Volume/atom
25.52
ų
c/a Ratio
0.5209
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 0.400
Element Family
Actinide
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.6275
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.810%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3786
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.040
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
Ac-rich Multi-Component
Matrix Element
Ac · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250023
Reference Citation
The crystal structure and related material properties of Ac2InNi2 were obtained from the Materials Project database (MP-ID: mp-3250023, 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_Ac2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83888564
_cell_length_b 7.83888609
_cell_length_c 4.08358903
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.44070331
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2InNi2
_chemical_formula_sum 'Ac2 In1 Ni2'
_cell_volume 127.57974142
_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 0.36447584 0.63552416 0.50000000 1.0
Ac Ac1 1 0.63552416 0.36447584 0.50000000 1.0
In In2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.20706081 0.79293919 0.00000000 1.0
Ni Ni4 1 0.79293919 0.20706081 0.00000000 1.0
