AcHo6Sn23Ir6
高熵材料 HEAMP-ID: mp-3295246 · Space group: P-3m1 (#164)
Basic Information
Formula
AcHo6Sn23Ir6
MP-ID
mp-3295246
Elements
4
Sites
36
Density
10.0496
g/cm³
Volume
842.73
ų
Cell a
9.8553
Å
Cell b
9.8553
Å
Cell c
10.0189
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.83 | 10.0189 | 4.5 | (0,0,0,1) |
| 10.36 | 8.5349 | 1.1 | (1,-1,0,0) |
| 13.63 | 6.4971 | 14.8 | (1,0,-1,1) |
| 17.71 | 5.0095 | 10.0 | (0,0,0,2) |
| 18.00 | 4.9276 | 3.6 | (2,-1,-1,0) |
| 22.65 | 3.9261 | 6.7 | (2,0,-2,1) |
| 22.65 | 3.9261 | 13.3 | (2,-2,0,1) |
| 25.35 | 3.5129 | 9.5 | (2,-1,-1,2) |
| 27.46 | 3.2485 | 19.3 | (2,0,-2,2) |
| 27.65 | 3.2259 | 1.3 | (3,-1,-2,0) |
| 28.70 | 3.1100 | 1.3 | (1,0,-1,3) |
| 29.08 | 3.0707 | 6.0 | (3,-1,-2,1) |
| 32.38 | 2.7645 | 7.9 | (2,-1,-1,3) |
| 32.38 | 2.7645 | 3.9 | (1,-2,1,3) |
| 32.72 | 2.7368 | 100.0 | (3,0,-3,1) |
| 33.03 | 2.7122 | 54.8 | (3,-1,-2,2) |
| 34.09 | 2.6300 | 70.9 | (2,0,-2,3) |
| 35.85 | 2.5047 | 13.2 | (0,0,0,4) |
| 36.31 | 2.4739 | 18.8 | (3,0,-3,2) |
| 36.31 | 2.4739 | 37.5 | (3,-3,0,2) |
| 36.47 | 2.4638 | 42.9 | (4,-2,-2,0) |
| 36.47 | 2.4638 | 21.5 | (2,-4,2,0) |
| 37.42 | 2.4034 | 27.8 | (1,0,-1,4) |
| 38.01 | 2.3672 | 1.9 | (4,-3,-1,0) |
Energy Properties
Formation Energy/atom
-0.58283
eV/atom
Energy/atom
-32.50627
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.5063
eV/atom
Volume/atom
23.41
ų
c/a Ratio
1.0166
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.639
Element Family
PostTransition-Noble
Solute Fraction
0.361
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9830
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1729
J/mol·K
Ω Parameter
4.4493
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.724%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3284
smaller = more stable mixing
VEC
5.944
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.030
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7091
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295246
Reference Citation
The crystal structure and related material properties of AcHo6Sn23Ir6 were obtained from the Materials Project database (MP-ID: mp-3295246, 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_AcHo6Sn23Ir6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85525719
_cell_length_b 9.85525584
_cell_length_c 10.01893265
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999461
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcHo6Sn23Ir6
_chemical_formula_sum 'Ac1 Ho6 Sn23 Ir6'
_cell_volume 842.72907540
_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 0.00000000 0.00000000 1.0
Ho Ho1 1 0.51781126 0.48218874 0.69238457 1.0
Ho Ho2 1 0.51781126 0.03562152 0.69238457 1.0
Ho Ho3 1 0.96437848 0.48218874 0.69238457 1.0
Ho Ho4 1 0.03562152 0.51781126 0.30761543 1.0
Ho Ho5 1 0.48218874 0.96437848 0.30761543 1.0
Ho Ho6 1 0.48218874 0.51781126 0.30761543 1.0
Sn Sn7 1 0.66666700 0.33333300 0.16956995 1.0
Sn Sn8 1 0.66666700 0.33333300 0.87679269 1.0
Sn Sn9 1 0.33333300 0.66666700 0.12320731 1.0
Sn Sn10 1 0.35546551 0.35546551 0.00000000 1.0
Sn Sn11 1 0.00000000 0.64453449 0.00000000 1.0
Sn Sn12 1 0.64453449 0.00000000 0.00000000 1.0
Sn Sn13 1 0.64453449 0.64453449 0.00000000 1.0
Sn Sn14 1 0.33333300 0.66666700 0.83043005 1.0
Sn Sn15 1 0.44542685 0.22271343 0.45814266 1.0
Sn Sn16 1 0.22271343 0.77728657 0.54185734 1.0
Sn Sn17 1 0.22271343 0.44542685 0.54185734 1.0
Sn Sn18 1 0.55457315 0.77728657 0.54185734 1.0
Sn Sn19 1 0.11930538 0.88069462 0.28945616 1.0
Sn Sn20 1 0.77728657 0.55457315 0.45814266 1.0
Sn Sn21 1 0.77728657 0.22271343 0.45814266 1.0
Sn Sn22 1 0.35546551 1.00000000 0.00000000 1.0
Sn Sn23 1 0.11930538 0.23860976 0.28945616 1.0
Sn Sn24 1 0.76139024 0.88069462 0.28945616 1.0
Sn Sn25 1 0.23860976 0.11930538 0.71054384 1.0
Sn Sn26 1 0.88069462 0.76139024 0.71054384 1.0
Sn Sn27 1 0.88069462 0.11930538 0.71054384 1.0
Sn Sn28 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn29 1 1.00000000 0.35546551 0.00000000 1.0
Ir Ir30 1 0.17015464 0.82984536 0.79898749 1.0
Ir Ir31 1 0.17015464 0.34030828 0.79898749 1.0
Ir Ir32 1 0.65969172 0.82984536 0.79898749 1.0
Ir Ir33 1 0.34030828 0.17015464 0.20101251 1.0
Ir Ir34 1 0.82984536 0.65969172 0.20101251 1.0
Ir Ir35 1 0.82984536 0.17015464 0.20101251 1.0
