Ac10Sn6PH
高熵材料 HEAMP-ID: mp-3295868 · Space group: P-31m (#162)
Basic Information
Formula
Ac10Sn6PH
MP-ID
mp-3295868
Elements
4
Sites
18
Density
7.9493
g/cm³
Volume
629.65
ų
Cell a
9.9136
Å
Cell b
9.9136
Å
Cell c
7.3978
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
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 |
|---|---|---|---|
| 10.30 | 8.5855 | 1.2 | (1,0,-1,0) |
| 17.89 | 4.9568 | 2.3 | (2,-1,-1,0) |
| 20.69 | 4.2927 | 3.9 | (0,2,-2,0) |
| 20.69 | 4.2927 | 7.8 | (2,0,-2,0) |
| 21.58 | 4.1179 | 8.9 | (2,-1,-1,1) |
| 24.06 | 3.6989 | 15.1 | (0,0,0,2) |
| 26.23 | 3.3970 | 31.0 | (1,0,-1,2) |
| 27.49 | 3.2450 | 21.0 | (2,1,-3,0) |
| 27.49 | 3.2450 | 21.0 | (3,-1,-2,0) |
| 30.07 | 2.9717 | 20.0 | (1,2,-3,1) |
| 30.07 | 2.9717 | 100.0 | (3,-1,-2,1) |
| 30.15 | 2.9645 | 72.9 | (1,1,-2,2) |
| 30.15 | 2.9645 | 36.4 | (2,-1,-1,2) |
| 31.25 | 2.8618 | 17.8 | (0,3,-3,0) |
| 31.25 | 2.8618 | 35.6 | (3,0,-3,0) |
| 31.94 | 2.8021 | 3.8 | (2,0,-2,2) |
| 36.25 | 2.4784 | 1.1 | (2,2,-4,0) |
| 37.78 | 2.3812 | 1.4 | (3,1,-4,0) |
| 38.30 | 2.3500 | 5.0 | (4,-2,-2,1) |
| 39.77 | 2.2667 | 7.0 | (4,-1,-3,1) |
| 40.87 | 2.2078 | 1.8 | (2,-1,-1,3) |
| 42.10 | 2.1464 | 4.2 | (4,0,-4,0) |
| 43.98 | 2.0590 | 10.3 | (2,2,-4,2) |
| 43.98 | 2.0590 | 20.7 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
-0.90726
eV/atom
Energy/atom
-47.97998
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-47.9800
eV/atom
Volume/atom
34.98
ų
c/a Ratio
0.7462
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.3917
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002210
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 0.556
Element Family
Actinide
Solute Fraction
0.444
Interstitial Fraction
0.056
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0139
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4296
J/mol·K
Ω Parameter
3.5095
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.680%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4615
smaller = more stable mixing
VEC
2.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.214
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7314
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295868
Reference Citation
The crystal structure and related material properties of Ac10Sn6PH were obtained from the Materials Project database (MP-ID: mp-3295868, 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_Ac10Sn6PH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91363689
_cell_length_b 9.91363796
_cell_length_c 7.39779453
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999310
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac10Sn6PH
_chemical_formula_sum 'Ac10 Sn6 P1 H1'
_cell_volume 629.64968319
_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 0.66666700 0.33333300 0.00000000 1.0
Ac Ac1 1 0.33333300 0.66666700 0.00000000 1.0
Ac Ac2 1 0.33333300 0.66666700 0.50000000 1.0
Ac Ac3 1 0.66666700 0.33333300 0.50000000 1.0
Ac Ac4 1 0.75553019 0.75553019 0.74736615 1.0
Ac Ac5 1 0.24446981 0.00000000 0.74736615 1.0
Ac Ac6 1 0.00000000 0.24446981 0.74736615 1.0
Ac Ac7 1 0.24446981 0.24446981 0.25263385 1.0
Ac Ac8 1 0.75553019 1.00000000 0.25263385 1.0
Ac Ac9 1 1.00000000 0.75553019 0.25263385 1.0
Sn Sn10 1 0.39417178 0.39417178 0.75009495 1.0
Sn Sn11 1 0.60582822 0.00000000 0.75009495 1.0
Sn Sn12 1 0.00000000 0.60582822 0.75009495 1.0
Sn Sn13 1 0.60582822 0.60582822 0.24990505 1.0
Sn Sn14 1 0.39417178 1.00000000 0.24990505 1.0
Sn Sn15 1 1.00000000 0.39417178 0.24990505 1.0
P P16 1 0.00000000 0.00000000 0.50000000 1.0
H H17 1 0.00000000 0.00000000 0.00000000 1.0
