Ca2(Al3Pd)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295593 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ca2(Al3Pd)3

MP-ID

mp-3295593

Elements

Sites

Density

4.4488

g/cm³

Volume

479.45

Å³

Cell a

7.6144

Cell b

7.6144

Cell c

9.5067

α Angle

90.00

β Angle

90.00

γ Angle

119.56

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.67	4.7533	86.3	(0,0,0,2)
23.21	3.8326	40.8	(1,1,-2,0)
23.37	3.8071	79.7	(2,-1,-1,0)
25.20	3.5342	2.0	(2,-1,-1,1)
27.11	3.2898	1.0	(2,-2,0,0)
28.54	3.1274	1.8	(2,0,-2,1)
28.54	3.1274	1.8	(0,2,-2,1)
29.95	2.9836	57.8	(1,1,-2,2)
30.07	2.9715	58.3	(2,-1,-1,2)
30.07	2.9715	58.3	(1,-2,1,2)
32.96	2.7172	1.2	(2,0,-2,2)
32.96	2.7172	1.2	(0,2,-2,2)
33.12	2.7051	6.0	(2,-2,0,2)
35.80	2.5082	3.0	(2,1,-3,0)
36.08	2.4892	1.5	(3,-2,-1,0)
36.80	2.4422	19.6	(1,1,-2,3)
36.91	2.4356	41.1	(2,-1,-1,3)
37.07	2.4252	2.5	(2,1,-3,1)
37.24	2.4144	3.7	(3,-1,-2,1)
37.24	2.4144	3.7	(1,-3,2,1)
37.85	2.3767	44.5	(0,0,0,4)
39.35	2.2896	1.1	(2,0,-2,3)
39.35	2.2896	1.1	(0,2,-2,3)
40.67	2.2183	6.8	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-0.66424

eV/atom

Energy/atom

-10.91758

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.9176

eV/atom

Volume/atom

17.12

Å³

c/a Ratio

1.2485

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

0.2136

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.096%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3553

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.970

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295593

Reference Citation

The crystal structure and related material properties of Ca2(Al3Pd)3 were obtained from the Materials Project database (MP-ID: mp-3295593, 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_Ca2(Al3Pd)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61435059
_cell_length_b   7.61434954
_cell_length_c   9.50667906
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.55833671
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2(Al3Pd)3
_chemical_formula_sum   'Ca4 Al18 Pd6'
_cell_volume   479.44723060
_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  0.99600493  0.67040780  0.25000000  1.0
  Ca  Ca1  1  0.00399507  0.32959220  0.75000000  1.0
  Ca  Ca2  1  0.67040780  0.99600493  0.25000000  1.0
  Ca  Ca3  1  0.32959220  0.00399507  0.75000000  1.0
  Al  Al4  1  0.13218212  0.13218212  0.25000000  1.0
  Al  Al5  1  0.86781788  0.86781788  0.75000000  1.0
  Al  Al6  1  0.00205555  0.33486803  0.07512602  1.0
  Al  Al7  1  0.99794445  0.66513197  0.92487398  1.0
  Al  Al8  1  0.99794445  0.66513197  0.57512602  1.0
  Al  Al9  1  0.33486803  0.00205555  0.42487398  1.0
  Al  Al10  1  0.00205555  0.33486803  0.42487398  1.0
  Al  Al11  1  0.66513197  0.99794445  0.57512602  1.0
  Al  Al12  1  0.66513197  0.99794445  0.92487398  1.0
  Al  Al13  1  0.33486803  0.00205555  0.07512602  1.0
  Al  Al14  1  0.33421732  0.33421732  0.55219112  1.0
  Al  Al15  1  0.66578268  0.66578368  0.44780888  1.0
  Al  Al16  1  0.66578268  0.66578368  0.05219112  1.0
  Al  Al17  1  0.33421732  0.33421732  0.94780888  1.0
  Al  Al18  1  0.34043986  0.54393824  0.25000000  1.0
  Al  Al19  1  0.65956014  0.45606176  0.75000000  1.0
  Al  Al20  1  0.54393824  0.34043986  0.25000000  1.0
  Al  Al21  1  0.45606176  0.65956014  0.75000000  1.0
  Pd  Pd22  1  0.67143420  0.32856580  0.00000000  1.0
  Pd  Pd23  1  0.32856580  0.67143420  0.00000000  1.0
  Pd  Pd24  1  0.32856580  0.67143420  0.50000000  1.0
  Pd  Pd25  1  0.67143420  0.32856580  0.50000000  1.0
  Pd  Pd26  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd27  1  0.00000000  0.00000000  0.50000000  1.0

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