Ca6Cd32Pd

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293115 · Space group: Pm-3 (#200)

Materials Project API

Basic Information

Formula

Ca6Cd32Pd

MP-ID

mp-3293115

Elements

Sites

Density

7.3580

g/cm³

Volume

890.09

Å³

Cell a

9.6193

Cell b

9.6193

Cell c

9.6193

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
9.19	9.6193	1.1	(1,0,0)
13.02	6.8019	18.2	(1,1,0)
15.96	5.5537	5.1	(1,1,1)
18.45	4.8097	2.3	(2,0,0)
20.65	4.3019	17.7	(2,1,0)
22.64	3.9271	3.8	(2,1,1)
27.82	3.2064	6.6	(3,0,0)
30.83	2.9003	2.0	(3,1,1)
32.24	2.7769	32.4	(2,2,2)
33.59	2.6679	15.4	(3,2,0)
34.90	2.5709	51.2	(3,2,1)
37.40	2.4048	49.3	(4,0,0)
38.59	2.3330	100.0	(3,2,2)
39.76	2.2673	12.3	(3,3,0)
42.01	2.1510	16.5	(4,2,0)
43.09	2.0991	11.1	(4,2,1)
46.24	1.9635	1.9	(4,2,2)
47.25	1.9239	8.6	(4,3,0)
48.24	1.8865	3.4	(4,3,1)
51.14	1.7863	2.5	(4,3,2)
53.92	1.7005	7.2	(4,4,0)
54.82	1.6745	3.3	(4,4,1)
55.72	1.6497	2.8	(5,3,0)
56.61	1.6260	1.0	(5,3,1)

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Energy Properties

Formation Energy/atom

-0.25855

eV/atom

Energy/atom

-18.42650

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4265

eV/atom

Volume/atom

22.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Cd · 0.821

Element Family

4d-TM

Solute Fraction

0.179

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5442

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.5247

J/mol·K

Ω Parameter

0.1729

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.712%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2669

smaller = more stable mixing

VEC

10.410

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.473

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4954

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293115

Reference Citation

The crystal structure and related material properties of Ca6Cd32Pd were obtained from the Materials Project database (MP-ID: mp-3293115, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca6Cd32Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61932224
_cell_length_b   9.61932224
_cell_length_c   9.61932224
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6Cd32Pd
_chemical_formula_sum   'Ca6 Cd32 Pd1'
_cell_volume   890.08897310
_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  0.20535897  0.00000000  0.50000000  1.0
  Ca  Ca1  1  0.79464103  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.50000000  0.20535897  0.00000000  1.0
  Ca  Ca3  1  0.50000000  0.79464103  0.00000000  1.0
  Ca  Ca4  1  0.00000000  0.50000000  0.20535897  1.0
  Ca  Ca5  1  0.00000000  0.50000000  0.79464103  1.0
  Cd  Cd6  1  0.32515991  0.50000000  0.00000000  1.0
  Cd  Cd7  1  0.67484009  0.50000000  0.00000000  1.0
  Cd  Cd8  1  0.00000000  0.32515991  0.50000000  1.0
  Cd  Cd9  1  0.00000000  0.67484009  0.50000000  1.0
  Cd  Cd10  1  0.50000000  0.00000000  0.32515991  1.0
  Cd  Cd11  1  0.50000000  0.00000000  0.67484009  1.0
  Cd  Cd12  1  0.28147156  0.28147156  0.28147156  1.0
  Cd  Cd13  1  0.71852844  0.71852844  0.71852844  1.0
  Cd  Cd14  1  0.71852844  0.71852844  0.28147156  1.0
  Cd  Cd15  1  0.71852844  0.28147156  0.71852844  1.0
  Cd  Cd16  1  0.28147156  0.28147156  0.71852844  1.0
  Cd  Cd17  1  0.28147156  0.71852844  0.28147156  1.0
  Cd  Cd18  1  0.28147156  0.71852844  0.71852844  1.0
  Cd  Cd19  1  0.71852844  0.28147156  0.28147156  1.0
  Cd  Cd20  1  0.26014854  0.50000000  0.50000000  1.0
  Cd  Cd21  1  0.73985146  0.50000000  0.50000000  1.0
  Cd  Cd22  1  0.50000000  0.26014854  0.50000000  1.0
  Cd  Cd23  1  0.50000000  0.73985146  0.50000000  1.0
  Cd  Cd24  1  0.50000000  0.50000000  0.26014854  1.0
  Cd  Cd25  1  0.50000000  0.50000000  0.73985146  1.0
  Cd  Cd26  1  0.00000000  0.15138900  0.25990953  1.0
  Cd  Cd27  1  0.00000000  0.84861100  0.74009047  1.0
  Cd  Cd28  1  0.00000000  0.84861100  0.25990953  1.0
  Cd  Cd29  1  0.00000000  0.15138900  0.74009047  1.0
  Cd  Cd30  1  0.25990953  0.00000000  0.15138900  1.0
  Cd  Cd31  1  0.74009047  0.00000000  0.84861100  1.0
  Cd  Cd32  1  0.25990953  0.00000000  0.84861100  1.0
  Cd  Cd33  1  0.74009047  0.00000000  0.15138900  1.0
  Cd  Cd34  1  0.15138900  0.25990953  0.00000000  1.0
  Cd  Cd35  1  0.84861100  0.74009047  0.00000000  1.0
  Cd  Cd36  1  0.15138900  0.74009047  0.00000000  1.0
  Cd  Cd37  1  0.84861100  0.25990953  0.00000000  1.0
  Pd  Pd38  1  0.00000000  0.00000000  0.00000000  1.0

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