Ca2AlGePd13
高熵材料 HEAMP-ID: mp-3294276 · Space group: P2_1/m (#11)
Basic Information
Formula
Ca2AlGePd13
MP-ID
mp-3294276
Elements
4
Sites
34
Density
9.3951
g/cm³
Volume
552.59
ų
Cell a
8.8529
Å
Cell b
8.8454
Å
Cell c
7.0567
Å
α Angle
90.00
°
β Angle
90.30
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 9.99 | 8.8528 | 4.6 | (1,0,0) |
| 12.54 | 7.0567 | 1.6 | (0,0,1) |
| 16.10 | 5.5040 | 4.5 | (1,0,1) |
| 18.92 | 4.6905 | 37.0 | (1,1,-1) |
| 18.99 | 4.6732 | 34.3 | (1,1,1) |
| 20.06 | 4.4264 | 1.8 | (2,0,0) |
| 20.08 | 4.4227 | 2.1 | (0,2,0) |
| 22.47 | 3.9565 | 3.2 | (1,2,0) |
| 25.24 | 3.5283 | 8.6 | (0,0,2) |
| 25.79 | 3.4545 | 6.9 | (1,2,-1) |
| 25.86 | 3.4454 | 1.2 | (2,1,1) |
| 27.26 | 3.2717 | 1.8 | (1,0,2) |
| 28.53 | 3.1286 | 8.5 | (2,2,0) |
| 30.29 | 2.9509 | 1.1 | (3,0,0) |
| 31.23 | 2.8641 | 3.9 | (2,2,-1) |
| 31.32 | 2.8562 | 5.8 | (2,2,1) |
| 31.97 | 2.7993 | 1.6 | (3,1,0) |
| 31.99 | 2.7974 | 1.3 | (1,3,0) |
| 32.84 | 2.7276 | 3.9 | (3,0,-1) |
| 32.92 | 2.7205 | 3.7 | (0,3,1) |
| 34.01 | 2.6364 | 1.6 | (1,2,-2) |
| 34.09 | 2.6302 | 1.3 | (1,2,2) |
| 34.41 | 2.6065 | 3.3 | (3,1,-1) |
| 34.47 | 2.6020 | 10.7 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.53953
eV/atom
Energy/atom
-20.13756
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.1376
eV/atom
Volume/atom
16.25
ų
c/a Ratio
0.7971
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0061
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.765
Element Family
4d-TM
Solute Fraction
0.235
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7902
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.5700
J/mol·K
Ω Parameter
0.3073
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.727%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3963
smaller = more stable mixing
VEC
8.294
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.385
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5700
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294276
Reference Citation
The crystal structure and related material properties of Ca2AlGePd13 were obtained from the Materials Project database (MP-ID: mp-3294276, 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_Ca2AlGePd13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85293144
_cell_length_b 8.84542561
_cell_length_c 7.05674394
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.30170709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AlGePd13
_chemical_formula_sum 'Ca4 Al2 Ge2 Pd26'
_cell_volume 552.59146473
_cell_formula_units_Z 2
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 0.51751648 0.00000000 0.93353557 1.0
Ca Ca1 1 0.98248352 0.50000000 0.06646443 1.0
Ca Ca2 1 0.00552856 0.00000000 0.49854317 1.0
Ca Ca3 1 0.49447144 0.50000000 0.50145683 1.0
Al Al4 1 0.25000000 0.75000000 0.00000000 1.0
Al Al5 1 0.25000000 0.25000000 0.00000000 1.0
Ge Ge6 1 0.50694836 0.00000000 0.44616594 1.0
Ge Ge7 1 0.99305164 0.50000000 0.55383406 1.0
Pd Pd8 1 0.33232123 0.83065554 0.61950932 1.0
Pd Pd9 1 0.33232123 0.16934446 0.61950932 1.0
Pd Pd10 1 0.67153416 0.82697297 0.62561381 1.0
Pd Pd11 1 0.67153416 0.17302703 0.62561381 1.0
Pd Pd12 1 0.16767877 0.66934446 0.38049068 1.0
Pd Pd13 1 0.16767877 0.33065554 0.38049068 1.0
Pd Pd14 1 0.82846584 0.67302703 0.37438619 1.0
Pd Pd15 1 0.82846584 0.32697297 0.37438619 1.0
Pd Pd16 1 0.49354870 0.76562582 0.24803298 1.0
Pd Pd17 1 0.49354870 0.23437418 0.24803298 1.0
Pd Pd18 1 0.27127452 0.00000000 0.24747833 1.0
Pd Pd19 1 0.73954041 0.00000000 0.25187276 1.0
Pd Pd20 1 0.00645130 0.73437418 0.75196702 1.0
Pd Pd21 1 0.00645130 0.26562582 0.75196702 1.0
Pd Pd22 1 0.22872548 0.50000000 0.75252167 1.0
Pd Pd23 1 0.76045959 0.50000000 0.74812724 1.0
Pd Pd24 1 0.48869520 0.34219077 0.86705336 1.0
Pd Pd25 1 0.48869520 0.65780923 0.86705336 1.0
Pd Pd26 1 0.85738401 0.00000000 0.85586721 1.0
Pd Pd27 1 0.17304825 0.00000000 0.86766499 1.0
Pd Pd28 1 0.01130480 0.15780923 0.13294664 1.0
Pd Pd29 1 0.01130480 0.84219077 0.13294664 1.0
Pd Pd30 1 0.64261599 0.50000000 0.14413279 1.0
Pd Pd31 1 0.32695175 0.50000000 0.13233501 1.0
Pd Pd32 1 0.75000000 0.75000000 0.00000000 1.0
Pd Pd33 1 0.75000000 0.25000000 0.00000000 1.0
