Ca2La6SnPd24
高熵材料 HEAMP-ID: mp-3293338 · Space group: R-3m (#166)
Basic Information
Formula
Ca2La6SnPd24
MP-ID
mp-3293338
Elements
4
Sites
33
Density
9.6850
g/cm³
Volume
614.90
ų
Cell a
8.5036
Å
Cell b
8.5036
Å
Cell c
8.5036
Å
α Angle
89.92
°
β Angle
89.92
°
γ Angle
89.92
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 14.72 | 6.0173 | 1.5 | (1,1,0) |
| 14.74 | 6.0086 | 4.0 | (1,0,-1) |
| 20.89 | 4.2518 | 1.2 | (2,0,0) |
| 25.67 | 3.4707 | 2.6 | (2,1,-1) |
| 29.69 | 3.0087 | 1.9 | (2,2,0) |
| 29.74 | 3.0043 | 1.7 | (2,0,-2) |
| 31.56 | 2.8345 | 4.3 | (3,0,0) |
| 33.33 | 2.6879 | 4.9 | (3,0,-1) |
| 36.55 | 2.4583 | 32.9 | (2,2,2) |
| 36.63 | 2.4536 | 100.0 | (2,2,-2) |
| 38.13 | 2.3601 | 5.5 | (3,2,0) |
| 38.18 | 2.3569 | 5.0 | (3,0,-2) |
| 39.61 | 2.2753 | 3.4 | (3,2,1) |
| 39.68 | 2.2715 | 3.4 | (3,1,-2) |
| 42.52 | 2.1259 | 74.1 | (4,0,0) |
| 43.84 | 2.0652 | 2.8 | (3,2,2) |
| 43.92 | 2.0617 | 6.0 | (4,0,-1) |
| 43.93 | 2.0610 | 2.6 | (3,-2,-2) |
| 45.21 | 2.0058 | 2.9 | (4,1,1) |
| 45.25 | 2.0042 | 1.8 | (4,1,-1) |
| 50.36 | 1.8119 | 3.8 | (3,2,-3) |
| 61.66 | 1.5043 | 20.0 | (4,4,0) |
| 61.76 | 1.5021 | 20.5 | (4,0,-4) |
| 62.82 | 1.4792 | 1.1 | (5,-2,-2) |
Energy Properties
Formation Energy/atom
-0.80486
eV/atom
Energy/atom
-24.08796
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.0880
eV/atom
Volume/atom
18.63
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
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
Pd · 0.727
Element Family
4d-TM
Solute Fraction
0.273
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8174
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7960
J/mol·K
Ω Parameter
0.2350
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.456%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4802
smaller = more stable mixing
VEC
8.061
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-47.123
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5896
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293338
Reference Citation
The crystal structure and related material properties of Ca2La6SnPd24 were obtained from the Materials Project database (MP-ID: mp-3293338, 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_Ca2La6SnPd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50359530
_cell_length_b 8.50359530
_cell_length_c 8.50359530
_cell_angle_alpha 89.91674276
_cell_angle_beta 89.91674276
_cell_angle_gamma 89.91674276
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2La6SnPd24
_chemical_formula_sum 'Ca2 La6 Sn1 Pd24'
_cell_volume 614.90266436
_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
Ca Ca0 1 0.24871805 0.24871805 0.24871805 1.0
Ca Ca1 1 0.75128195 0.75128195 0.75128195 1.0
La La2 1 0.74766874 0.74766874 0.25081991 1.0
La La3 1 0.74766874 0.25081991 0.74766874 1.0
La La4 1 0.25233126 0.25233126 0.74918009 1.0
La La5 1 0.25233126 0.74918009 0.25233126 1.0
La La6 1 0.25081991 0.74766874 0.74766874 1.0
La La7 1 0.74918009 0.25233126 0.25233126 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.26794478 0.49936657 0.00294746 1.0
Pd Pd10 1 0.73205522 0.50063343 0.99705254 1.0
Pd Pd11 1 0.00294746 0.26794478 0.49936657 1.0
Pd Pd12 1 0.49936657 0.26794478 0.00294746 1.0
Pd Pd13 1 0.99705254 0.73205522 0.50063343 1.0
Pd Pd14 1 0.50063343 0.73205522 0.99705254 1.0
Pd Pd15 1 0.49936657 0.00294746 0.26794478 1.0
Pd Pd16 1 0.26794478 0.00294746 0.49936657 1.0
Pd Pd17 1 0.50063343 0.99705254 0.73205522 1.0
Pd Pd18 1 0.73205522 0.99705254 0.50063343 1.0
Pd Pd19 1 0.00294746 0.49936657 0.26794478 1.0
Pd Pd20 1 0.99705254 0.50063343 0.73205522 1.0
Pd Pd21 1 0.25593391 0.49806896 0.49806896 1.0
Pd Pd22 1 0.74406609 0.50193104 0.50193104 1.0
Pd Pd23 1 0.49806896 0.25593391 0.49806896 1.0
Pd Pd24 1 0.50193104 0.74406609 0.50193104 1.0
Pd Pd25 1 0.49806896 0.49806896 0.25593391 1.0
Pd Pd26 1 0.50193104 0.50193104 0.74406609 1.0
Pd Pd27 1 0.31589277 0.00133802 0.00133802 1.0
Pd Pd28 1 0.68410723 0.99866198 0.99866198 1.0
Pd Pd29 1 0.00133802 0.31589277 0.00133802 1.0
Pd Pd30 1 0.99866198 0.68410723 0.99866198 1.0
Pd Pd31 1 0.00133802 0.00133802 0.31589277 1.0
Pd Pd32 1 0.99866198 0.99866198 0.68410723 1.0
