Ac8CoNiI10
High-Entropy Materials HEAMP-ID: mp-3296375 · Space group: Pmm2 (#25)
Basic Information
Formula
Ac8CoNiI10
MP-ID
mp-3296375
Elements
4
Sites
20
Density
6.2438
g/cm³
Volume
851.76
ų
Cell a
4.3758
Å
Cell b
9.5702
Å
Cell c
20.3394
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 8.70 | 10.1697 | 15.5 | (0,0,2) |
| 9.24 | 9.5702 | 23.5 | (0,1,0) |
| 10.22 | 8.6595 | 22.9 | (0,1,1) |
| 16.02 | 5.5322 | 7.6 | (0,1,3) |
| 19.05 | 4.6579 | 2.2 | (0,2,1) |
| 19.77 | 4.4904 | 2.7 | (0,1,4) |
| 20.76 | 4.2779 | 4.4 | (1,0,1) |
| 22.34 | 3.9795 | 4.0 | (1,1,0) |
| 24.01 | 3.7059 | 8.8 | (1,1,2) |
| 24.21 | 3.6765 | 1.4 | (1,0,3) |
| 25.96 | 3.4320 | 20.9 | (1,1,3) |
| 26.29 | 3.3899 | 53.2 | (0,0,6) |
| 27.62 | 3.2292 | 100.0 | (1,2,0) |
| 27.92 | 3.1954 | 1.9 | (0,1,6) |
| 28.48 | 3.1339 | 13.8 | (1,1,4) |
| 28.81 | 3.0993 | 11.8 | (0,2,5) |
| 29.01 | 3.0777 | 2.1 | (1,2,2) |
| 29.34 | 3.0438 | 9.4 | (0,3,2) |
| 29.99 | 2.9793 | 14.2 | (1,0,5) |
| 30.98 | 2.8865 | 12.4 | (0,3,3) |
| 31.45 | 2.8447 | 1.8 | (1,1,5) |
| 32.20 | 2.7803 | 5.2 | (0,1,7) |
| 33.15 | 2.7023 | 11.6 | (0,3,4) |
| 34.80 | 2.5778 | 2.7 | (1,3,0) |
Energy Properties
Formation Energy/atom
-1.28348
eV/atom
Energy/atom
-42.27861
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-42.2786
eV/atom
Volume/atom
42.59
ų
c/a Ratio
4.6482
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8877
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.001040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0127
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4193
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.802%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7357
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7305
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296375
Reference Citation
The crystal structure and related material properties of Ac8CoNiI10 were obtained from the Materials Project database (MP-ID: mp-3296375, 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_Ac8CoNiI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37577343
_cell_length_b 9.57021977
_cell_length_c 20.33941085
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac8CoNiI10
_chemical_formula_sum 'Ac8 Co1 Ni1 I10'
_cell_volume 851.75581512
_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 0.36732757 0.85272968 1.0
Ac Ac1 1 0.50000000 0.57567076 0.00000000 1.0
Ac Ac2 1 0.00000000 0.36732757 0.14727032 1.0
Ac Ac3 1 0.00000000 0.83134054 0.50000000 1.0
Ac Ac4 1 0.50000000 0.63354235 0.35418170 1.0
Ac Ac5 1 0.00000000 0.43000605 0.50000000 1.0
Ac Ac6 1 0.50000000 0.63354235 0.64581830 1.0
Ac Ac7 1 0.50000000 0.16395355 0.00000000 1.0
Co Co8 1 0.50000000 0.62765255 0.50000000 1.0
Ni Ni9 1 0.00000000 0.37166021 0.00000000 1.0
I I10 1 0.50000000 0.10098631 0.16878585 1.0
I I11 1 0.00000000 0.36233215 0.67629177 1.0
I I12 1 0.00000000 0.86985378 0.00000000 1.0
I I13 1 0.00000000 0.89687195 0.33118239 1.0
I I14 1 0.50000000 0.10098631 0.83121415 1.0
I I15 1 0.50000000 0.63932445 0.82436949 1.0
I I16 1 0.00000000 0.89687195 0.66881761 1.0
I I17 1 0.00000000 0.36233215 0.32370823 1.0
I I18 1 0.50000000 0.63932445 0.17563051 1.0
I I19 1 0.50000000 0.12909298 0.50000000 1.0
