Ac6Mg6Cd17P
High-Entropy Materials HEAMP-ID: mp-3294346 · Space group: Immm (#71)
Basic Information
Formula
Ac6Mg6Cd17P
MP-ID
mp-3294346
Elements
4
Sites
30
Density
7.4728
g/cm³
Volume
766.58
ų
Cell a
10.2699
Å
Cell b
10.2752
Å
Cell c
10.2752
Å
α Angle
59.94
°
β Angle
60.02
°
γ Angle
60.02
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 10.55 | 8.3868 | 4.6 | (0,1,0) |
| 12.19 | 7.2607 | 1.2 | (1,1,0) |
| 20.28 | 4.3793 | 1.4 | (2,1,0) |
| 21.18 | 4.1944 | 37.0 | (2,0,0) |
| 21.19 | 4.1934 | 34.7 | (0,2,0) |
| 26.74 | 3.3338 | 3.1 | (2,0,-1) |
| 26.74 | 3.3334 | 8.4 | (1,0,-2) |
| 26.75 | 3.3322 | 3.8 | (3,1,1) |
| 26.76 | 3.3311 | 1.6 | (0,2,-1) |
| 27.44 | 3.2507 | 2.4 | (1,-1,-2) |
| 27.44 | 3.2507 | 2.4 | (1,3,2) |
| 27.46 | 3.2480 | 11.4 | (2,1,-1) |
| 27.46 | 3.2475 | 2.6 | (3,2,1) |
| 27.47 | 3.2466 | 2.3 | (1,2,-1) |
| 30.12 | 2.9671 | 4.7 | (2,-1,-1) |
| 30.12 | 2.9667 | 4.2 | (0,3,1) |
| 30.14 | 2.9652 | 15.5 | (3,1,0) |
| 30.15 | 2.9645 | 15.0 | (1,1,-2) |
| 31.98 | 2.7982 | 12.8 | (1,-2,-2) |
| 31.98 | 2.7982 | 19.6 | (0,3,2) |
| 32.01 | 2.7962 | 15.4 | (3,0,0) |
| 32.01 | 2.7962 | 15.4 | (3,3,3) |
| 32.01 | 2.7956 | 26.3 | (0,3,0) |
| 32.02 | 2.7950 | 25.7 | (3,2,0) |
Energy Properties
Formation Energy/atom
-0.40981
eV/atom
Energy/atom
-26.66406
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.6641
eV/atom
Volume/atom
25.55
ų
c/a Ratio
1.0005
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0043
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cd · 0.567
Element Family
4d-TM
Solute Fraction
0.433
Interstitial Fraction
0.033
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0790
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9709
J/mol·K
Ω Parameter
0.5682
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.072%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2746
smaller = more stable mixing
VEC
7.767
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.575
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7783
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294346
Reference Citation
The crystal structure and related material properties of Ac6Mg6Cd17P were obtained from the Materials Project database (MP-ID: mp-3294346, 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_Ac6Mg6Cd17P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26992988
_cell_length_b 10.27523038
_cell_length_c 10.27523025
_cell_angle_alpha 59.94292652
_cell_angle_beta 60.01706534
_cell_angle_gamma 60.01706811
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac6Mg6Cd17P
_chemical_formula_sum 'Ac6 Mg6 Cd17 P1'
_cell_volume 766.58412791
_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 0.78838764 0.79080037 0.20919963 1.0
Ac Ac1 1 0.21161236 0.79080037 0.20919963 1.0
Ac Ac2 1 0.79036462 0.20963538 0.20963538 1.0
Ac Ac3 1 0.21161236 0.20919963 0.79080037 1.0
Ac Ac4 1 0.78838764 0.20919963 0.79080037 1.0
Ac Ac5 1 0.20963538 0.79036462 0.79036462 1.0
Mg Mg6 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg9 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg10 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd12 1 0.82718550 0.82649246 0.51913654 1.0
Cd Cd13 1 0.82718550 0.51913654 0.82649246 1.0
Cd Cd14 1 0.52086269 0.82584441 0.82584441 1.0
Cd Cd15 1 0.82745149 0.82584441 0.82584441 1.0
Cd Cd16 1 0.17281450 0.17350754 0.48086346 1.0
Cd Cd17 1 0.17281450 0.48086346 0.17350754 1.0
Cd Cd18 1 0.47913731 0.17415559 0.17415559 1.0
Cd Cd19 1 0.17254851 0.17415559 0.17415559 1.0
Cd Cd20 1 0.62436492 0.61998576 0.13128640 1.0
Cd Cd21 1 0.62436492 0.13128640 0.61998576 1.0
Cd Cd22 1 0.13161352 0.62208863 0.62208863 1.0
Cd Cd23 1 0.62420823 0.62208863 0.62208863 1.0
Cd Cd24 1 0.37563508 0.38001424 0.86871360 1.0
Cd Cd25 1 0.37563508 0.86871360 0.38001424 1.0
Cd Cd26 1 0.86838648 0.37791137 0.37791137 1.0
Cd Cd27 1 0.37579177 0.37791137 0.37791137 1.0
Cd Cd28 1 0.50000000 0.00000000 0.00000000 1.0
P P29 1 0.00000000 0.00000000 0.00000000 1.0
