CaAc(In2Pd)2
High-Entropy Materials HEAMP-ID: mp-3248597 · Space group: Amm2 (#38)
Basic Information
Formula
CaAc(In2Pd)2
MP-ID
mp-3248597
Elements
4
Sites
8
Density
8.0342
g/cm³
Volume
194.12
ų
Cell a
5.8859
Å
Cell b
5.8859
Å
Cell c
7.8070
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
134.13
°
Space Group
Amm2
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 |
|---|---|---|---|
| 11.33 | 7.8070 | 21.6 | (0,0,1) |
| 16.35 | 5.4207 | 17.0 | (1,-1,0) |
| 19.94 | 4.4526 | 10.0 | (1,-1,1) |
| 21.03 | 4.2244 | 2.2 | (1,0,0) |
| 22.78 | 3.9035 | 2.6 | (0,0,2) |
| 23.95 | 3.7154 | 21.5 | (1,0,1) |
| 28.17 | 3.1676 | 8.0 | (1,-1,2) |
| 31.20 | 2.8669 | 100.0 | (1,0,2) |
| 31.52 | 2.8387 | 33.2 | (2,-1,0) |
| 33.05 | 2.7103 | 8.9 | (2,-2,0) |
| 33.59 | 2.6678 | 70.9 | (2,-1,1) |
| 34.46 | 2.6023 | 3.4 | (0,0,3) |
| 35.05 | 2.5604 | 35.4 | (2,-2,1) |
| 38.37 | 2.3460 | 25.3 | (1,-1,3) |
| 39.24 | 2.2958 | 35.5 | (2,-1,2) |
| 39.28 | 2.2935 | 45.2 | (1,1,0) |
| 40.52 | 2.2263 | 19.9 | (2,-2,2) |
| 40.72 | 2.2157 | 34.4 | (1,0,3) |
| 41.02 | 2.2005 | 2.2 | (1,1,1) |
| 42.81 | 2.1122 | 3.0 | (2,0,0) |
| 44.43 | 2.0389 | 1.3 | (0,2,1) |
| 44.43 | 2.0389 | 1.3 | (2,0,1) |
| 46.32 | 1.9603 | 2.4 | (3,-2,0) |
| 46.53 | 1.9517 | 11.0 | (0,0,4) |
Energy Properties
Formation Energy/atom
-0.71479
eV/atom
Energy/atom
-27.20367
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.2037
eV/atom
Volume/atom
24.26
ų
c/a Ratio
1.3264
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.4331
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.514%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4147
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.740
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3248597
Reference Citation
The crystal structure and related material properties of CaAc(In2Pd)2 were obtained from the Materials Project database (MP-ID: mp-3248597, 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_CaAc(In2Pd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88588580
_cell_length_b 5.88588589
_cell_length_c 7.80696627
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.13336421
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAc(In2Pd)2
_chemical_formula_sum 'Ca1 Ac1 In4 Pd2'
_cell_volume 194.11611329
_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 0.06706891 0.93293109 0.25000000 1.0
Ac Ac1 1 0.93418854 0.06581146 0.75000000 1.0
In In2 1 0.64470083 0.35529917 0.95590101 1.0
In In3 1 0.35275392 0.64724608 0.06057079 1.0
In In4 1 0.35275392 0.64724608 0.43942921 1.0
In In5 1 0.64470083 0.35529917 0.54409899 1.0
Pd Pd6 1 0.21669015 0.78330985 0.75000000 1.0
Pd Pd7 1 0.78714391 0.21285609 0.25000000 1.0
