Ca6Th2SbPd24
高熵材料 HEAMP-ID: mp-3295155 · Space group: Cmm2 (#35)
Basic Information
Formula
Ca6Th2SbPd24
MP-ID
mp-3295155
Elements
4
Sites
33
Density
9.4606
g/cm³
Volume
593.33
ų
Cell a
8.3816
Å
Cell b
8.4138
Å
Cell c
8.4138
Å
α Angle
90.36
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 | 8.3816 | 14.6 | (1,0,0) |
| 14.84 | 5.9680 | 8.3 | (0,1,-1) |
| 14.94 | 5.9308 | 5.8 | (0,1,1) |
| 18.25 | 4.8615 | 8.4 | (1,1,-1) |
| 18.33 | 4.8413 | 8.1 | (1,1,1) |
| 21.12 | 4.2068 | 6.6 | (0,2,0) |
| 21.20 | 4.1908 | 3.3 | (2,0,0) |
| 23.66 | 3.7598 | 9.5 | (1,2,0) |
| 25.98 | 3.4297 | 3.9 | (2,1,-1) |
| 26.03 | 3.4226 | 2.9 | (2,1,1) |
| 31.83 | 2.8112 | 2.1 | (1,2,-2) |
| 31.91 | 2.8045 | 4.7 | (0,3,0) |
| 32.02 | 2.7956 | 2.1 | (1,2,2) |
| 32.04 | 2.7939 | 3.3 | (3,0,0) |
| 33.62 | 2.6656 | 4.8 | (0,3,-1) |
| 33.70 | 2.6596 | 1.5 | (1,3,0) |
| 33.81 | 2.6515 | 1.5 | (3,1,0) |
| 35.33 | 2.5403 | 3.6 | (1,3,-1) |
| 35.46 | 2.5316 | 3.9 | (1,3,1) |
| 35.48 | 2.5303 | 1.5 | (3,1,-1) |
| 35.52 | 2.5275 | 2.3 | (3,1,1) |
| 36.98 | 2.4308 | 99.9 | (2,2,-2) |
| 37.14 | 2.4207 | 100.0 | (2,2,2) |
| 38.47 | 2.3403 | 2.4 | (0,3,-2) |
Energy Properties
Formation Energy/atom
-0.71309
eV/atom
Energy/atom
-23.92331
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.9233
eV/atom
Volume/atom
17.98
ų
c/a Ratio
1.0038
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0027
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
0.3230
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.965%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4845
smaller = more stable mixing
VEC
7.909
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.510
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-3295155
Reference Citation
The crystal structure and related material properties of Ca6Th2SbPd24 were obtained from the Materials Project database (MP-ID: mp-3295155, 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_Ca6Th2SbPd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38160207
_cell_length_b 8.41374659
_cell_length_c 8.41374659
_cell_angle_alpha 90.35853166
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca6Th2SbPd24
_chemical_formula_sum 'Ca6 Th2 Sb1 Pd24'
_cell_volume 593.33147990
_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 0.24986285 0.74961487 0.74961487 1.0
Ca Ca1 1 0.74973513 0.75057205 0.75057205 1.0
Ca Ca2 1 0.74973513 0.24942795 0.24942795 1.0
Ca Ca3 1 0.25022269 0.25162969 0.74837031 1.0
Ca Ca4 1 0.25022269 0.74837031 0.25162969 1.0
Ca Ca5 1 0.24986285 0.25038513 0.25038513 1.0
Th Th6 1 0.74418814 0.74517383 0.25482617 1.0
Th Th7 1 0.74418814 0.25482617 0.74517383 1.0
Sb Sb8 1 0.00693641 0.00000000 0.00000000 1.0
Pd Pd9 1 0.00018012 0.99855410 0.31213409 1.0
Pd Pd10 1 0.73389175 0.00000000 0.50000000 1.0
Pd Pd11 1 0.73389175 0.50000000 0.00000000 1.0
Pd Pd12 1 0.50218082 0.00275500 0.73290725 1.0
Pd Pd13 1 0.99620727 0.73321530 0.49918484 1.0
Pd Pd14 1 0.50218082 0.99724500 0.26709275 1.0
Pd Pd15 1 0.99620727 0.26678470 0.50081516 1.0
Pd Pd16 1 0.50218082 0.73290725 0.00275500 1.0
Pd Pd17 1 0.25339278 0.50000000 0.50000000 1.0
Pd Pd18 1 0.50066738 0.49989724 0.74440045 1.0
Pd Pd19 1 0.50066738 0.50010276 0.25559955 1.0
Pd Pd20 1 0.50066738 0.25559955 0.50010276 1.0
Pd Pd21 1 0.50066738 0.74440045 0.49989724 1.0
Pd Pd22 1 0.74266728 0.50000000 0.50000000 1.0
Pd Pd23 1 0.31715184 0.00000000 0.00000000 1.0
Pd Pd24 1 0.00018012 0.00144590 0.68786591 1.0
Pd Pd25 1 0.99620727 0.50081516 0.26678470 1.0
Pd Pd26 1 0.00018012 0.31213409 0.99855410 1.0
Pd Pd27 1 0.00018012 0.68786591 0.00144590 1.0
Pd Pd28 1 0.69120305 0.00000000 0.00000000 1.0
Pd Pd29 1 0.26795156 0.50000000 0.00000000 1.0
Pd Pd30 1 0.26795156 0.00000000 0.50000000 1.0
Pd Pd31 1 0.99620727 0.49918484 0.73321530 1.0
Pd Pd32 1 0.50218082 0.26709275 0.99724500 1.0
